Mrv1909 05201914362D          

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M  END
> <DATABASE_ID>
DB14932

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(=O)N[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]23)C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1

> <INCHI_KEY>
CHMRTBYTCBDIRG-JQZMMWJVSA-N

> <FORMULA>
C39H68N2O8

> <MOLECULAR_WEIGHT>
692.979

> <EXACT_MASS>
692.497567158

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
81.47152163928271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,6R)-N-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]-5-acetamido-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.532968017333337

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161035648116483

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.63191068006113

> <JCHEM_PKA_STRONGEST_BASIC>
-1.342654404613787

> <JCHEM_POLAR_SURFACE_AREA>
157.58

> <JCHEM_REFRACTIVITY>
186.7567

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14932

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Coleneuramide

> <SYNONYMS>
Coleneuramide

$$$$