3D structure for (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL (DB07707)

23728517
  -OEChem-10051721073D

51 54  0     1  0  0  0  0  0999 V2000
   -5.0628   -0.3341   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -3.2053    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940   -0.0010    0.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    0.0006   -0.1718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8248    1.3173   -0.2043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3929    1.1422    0.3040 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3448    0.1742   -0.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9154   -1.0263   -1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.2026   -0.7835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9662    0.5247   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7627    2.3157    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    1.8852   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    2.4686    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.5886    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    0.1197   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    2.2329    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -2.1336    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982    1.1087    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435   -0.8604   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.0456    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -0.9048   -0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    0.0428   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -4.1216    1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    1.6503   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    0.7141    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658    0.6278   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.6729   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545   -1.9802   -1.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -1.7311   -1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994    0.6805   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5417    3.3486    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    2.2524    1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663    1.8273    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    2.6172   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    3.1918    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    2.9115   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5580    0.0150    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2982   -1.5915    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   -0.6602    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    1.9945    2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    3.1636    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -1.6163    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898   -2.5383    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.1172   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965   -1.6077   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    1.7971    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -1.6820   -1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5975   -4.9242    1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -3.6212    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -4.5573    1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543    0.7337    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 44  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07707

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
LEOPSILMAOYZBO-IUTAEKPZSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.4345

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004951633916119309

> <JCHEM_AVERAGE_POLARIZABILITY>
36.60432840344614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,9bR,10S,11aS)-10-(methoxymethyl)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.3169220416666683

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37175841123225

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.305024971128722

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8863290104506227

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
91.05620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 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,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL (DB07707)

Structure for (9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL (DB07707)