ethynodiol diacetate   Click here for help

GtoPdb Ligand ID: 7072

Synonyms: Continuin® | Femulen® | SC-11800
Approved drug
ethynodiol diacetate is an approved drug
Comment: This compound is a progestin.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 52.6
Molecular weight 384.23
XLogP 5
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C#CC1(CCC2C1(C)CCC1C2CCC2=CC(CCC12)OC(=O)C)OC(=O)C
Isomeric SMILES C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)OC(=O)C)OC(=O)C
InChI 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 ONKUMRGIYFNPJW-KIEAKMPYSA-N
Classification Click here for help
Compound class Metabolite or derivative
Approved drug? Yes
IUPAC Name Click here for help
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
International Nonproprietary Names Click here for help
INN number INN
1336 etynodiol
Synonyms Click here for help
Continuin® | Femulen® | SC-11800
Database Links Click here for help
CAS Registry No. 297-76-7
ChEBI CHEBI:31580
ChEMBL Ligand CHEMBL1200624
DrugBank Ligand DB00823
DrugCentral Ligand 1095
GtoPdb PubChem SID 178103651
PubChem CID 9270
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Wikipedia ethynodiol diacetate