Mrv1909 08132015142D          

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M  END
> <DATABASE_ID>
DBSALT002972

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC=C(C)C)C(O)=O.[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC=C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C31H48O6.H2O/c2*1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h2*9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);1H2/b2*26-20-;/t2*18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m00./s1

> <INCHI_KEY>
CSXHKOSAWQTJBT-YDYKLMMDSA-N

> <FORMULA>
C62H98O13

> <MOLECULAR_WEIGHT>
1051.453

> <EXACT_MASS>
1050.700743216

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
173

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971558830783126

> <JCHEM_AVERAGE_POLARIZABILITY>
59.72036539625257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid) hydrate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455184945090332

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20032296332015048

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002972

> <NAME>
Fusidic acid hemihydrate

> <DRUG_DRUGBANK_ID>
DB02703

> <DRUG_NAME>
Fusidic acid

> <CAS_NUMBER>
172343-30-5

> <UNII>
W540G73230

$$$$