3D structure for (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE (DB08416)

9804302
  -OEChem-10051721203D

58 61  0     1  0  0  0  0  0999 V2000
    7.0138    0.5289   -0.2267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6338   -0.3786   -0.4218 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4395    0.7662    0.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4286   -0.7571    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1607    0.8121   -1.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    2.3292   -0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -0.0228    0.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648   -1.7627   -0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6573    0.6859   -1.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    1.7553    0.6374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0941   -0.2803    0.4740 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310    0.2377    0.1478 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3154   -1.0668   -0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8568   -1.0900    0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1003    0.0872   -0.4870 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4432   -0.0792   -0.3802 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3267    1.4052   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671   -2.1582    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195    1.4400   -0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -1.5522    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533   -2.4033   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0750    0.5094    1.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    0.0693   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2468   -2.4165    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123   -1.1302    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    1.2169   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3890   -1.1391    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    1.1919   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    0.0154    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    3.1864    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   -1.1361   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -0.9704    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.0839   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.0112   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478    1.3153   -1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    2.3606   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -3.0862   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.3939    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    1.7560    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    2.2247   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -1.6608    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061   -2.0855   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -3.2661    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897   -2.5196   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.4478    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    0.6025    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -0.2799    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665   -2.6011    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -3.2518    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    2.1506   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -2.0593    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    2.7233    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    1.6666    1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.5472    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843    2.6644    1.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0137    4.0459    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3730    0.6551    0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433   -1.0026    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  6 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7 29  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08416

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AQSNIXKAKUZPSI-SSTWWWIQSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=C(OC)C(OS(N)(=O)=O)=C4)[C@@]3([H])CC[C@]12C)OS(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
AQSNIXKAKUZPSI-SSTWWWIQSA-N

> <FORMULA>
C19H28N2O7S2

> <MOLECULAR_WEIGHT>
460.565

> <EXACT_MASS>
460.13379264

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006063622700640558

> <JCHEM_AVERAGE_POLARIZABILITY>
47.49718611107241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-7-(sulfamoyloxy)-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl sulfamate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.017750590333334

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.00327528100851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.335045675759652

> <JCHEM_PKA_STRONGEST_BASIC>
-4.82973315095123

> <JCHEM_POLAR_SURFACE_AREA>
148.01000000000002

> <JCHEM_REFRACTIVITY>
109.42229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE (DB08416)

Structure for (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE (DB08416)