Mrv1909 08212014252D          

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M  END
> <DATABASE_ID>
DB15775

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H]3O[C@](C)(O[C@@]3(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1

> <INCHI_KEY>
AHBKIEXBQNRDNL-FVCOMRFXSA-N

> <FORMULA>
C29H36O4

> <MOLECULAR_WEIGHT>
448.603

> <EXACT_MASS>
448.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4883614692855868e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33262935249488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.739417648000001

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.58180176133495

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.625219336006356

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058510073688327

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
127.3722

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Algestone acetophenide

> <SYNONYMS>
Algeston acetofenid; Algestone acetophenide; Alphasone acetophenide; Dihydroxyprogesterone acetophenide

> <INTERNATIONAL_BRANDS>
Bovitrol; Droxone; Neolutin

$$$$