823
  Mrv0541 02231215022D          

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 27 28  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00823

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethynodiol Diacetate

> <SYNONYMS>
Ethinodiol Diacetate; Ethynodiol; Etynodiol

> <BRANDS>
Cervicundin; Continuin; Femulen; Luteonorm; Luto-Metrodiol; Metrodiol; Metrodiol Diacetate; Metrulen; Ovulen; Ovulen 50

> <CHEMICAL_FORMULA>
C24H32O4

> <MOLECULAR_WEIGHT>
384.5085

> <EXACT_MASS>
384.230059512

> <IUPAC_NAME>
(1S,2R,5S,10R,11S,14R,15S)-5-(acetyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=ONKUMRGIYFNPJW-KIEAKMPYSA-N

> <SMILES>
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(C)=O)C#C)[C@@H]3CCC2=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.69

> <ALOGPS_LOGS>
-5

> <JCHEM_POLARIZABILITY>
44.11

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
106.62

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
3.97e-03 g/l

$$$$