Mrv0541 07041311532D          

 57 60  0  0  0  0            999 V2000
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    1.6802    0.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5108   -1.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -2.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7330    0.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00670

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@](O)([C@H](C)C[C@@H]1O)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H]([C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)\C=C(C)/C[C@H](C)C[C@@H]2OC)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18-,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1

> <INCHI_KEY>
OGJRKILIPRVJFS-GOJJZGEOSA-N

> <FORMULA>
C43H67NO12

> <MOLECULAR_WEIGHT>
789.9916

> <EXACT_MASS>
789.466326613

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0011066819299756822

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07756136253808

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-1,14,25-trihydroxy-12-[(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
4.9509936896666655

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.788738891221323

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95558445052481

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937095707399786

> <JCHEM_POLAR_SURFACE_AREA>
189.35999999999993

> <JCHEM_REFRACTIVITY>
210.86910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00670

> <NAME>
13-demethyl tacrolimus

$$$$