Mrv0541 08221314202D          

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M  END
> <DATABASE_ID>
DBSALT000686

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6.ClH/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4;/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3;1H/t19-,20-,21-,24+,25-,26-,27-;/m0./s1

> <INCHI_KEY>
AKQNAIYKSALPKV-OYHXESGYSA-N

> <FORMULA>
C27H42ClNO6

> <MOLECULAR_WEIGHT>
512.078

> <EXACT_MASS>
511.270065788

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4959870822764039

> <JCHEM_AVERAGE_POLARIZABILITY>
52.96779867041858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 2-(diethylamino)acetate hydrochloride

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.321406242666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.862597117154031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.612317479299849

> <JCHEM_PKA_STRONGEST_BASIC>
6.993031921975499

> <JCHEM_POLAR_SURFACE_AREA>
104.14000000000001

> <JCHEM_REFRACTIVITY>
129.47769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000686

> <NAME>
Hydrocortamate hydrochloride

> <DRUG_DRUGBANK_ID>
DB00769

> <DRUG_NAME>
Hydrocortamate

> <CAS_NUMBER>
125-03-1

> <UNII>
9QM8U7R83W

$$$$