(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

C22H28O2 — CID 154694667

IUPAC(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@@]1(OC)C=C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21CC
InChIInChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(23)14-15(17)6-8-19(18)20(21)11-13-22(21,5-2)24-3/h2,11,13-14,17-20H,4,6-10,12H2,1,3H3/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyVKPGKYHHZYJSCQ-VFPNFYTQSA-N
MW324.46 g/mol
LogP4.31
Rot. Bonds2

About (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 154694667) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID154694667
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@@]1(OC)C=C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21CC
InChIInChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(23)14-15(17)6-8-19(18)20(21)11-13-22(21,5-2)24-3/h2,11,13-14,17-20H,4,6-10,12H2,1,3H3/t17-,18+,19+,20-,21-,22-/m1/s1
InChIKeyVKPGKYHHZYJSCQ-VFPNFYTQSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gestodene
CID 3033968
(6alpha,8alpha)-6-(Pent-2-Yn-1-Yloxy)androsta-1,4-Diene-3,17-Dione
CID 53482563
Org 30659
CID 159355
(6alpha,8alpha)-6-(But-2-Yn-1-Yloxy)androsta-1,4-Diene-3,17-Dione
CID 60156307
(3R,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-6,17-dione
CID 67205290
13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 2999
(6R,8R,9S,10R,13S,14S)-6-hept-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 71450101
(6R,8R,9S,10R,13S,14S)-6-dec-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 71453732
(6R,8R,9S,10R,13S,14S)-6-hex-2-ynoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 71457257
(6R,8R,9S,10R,13S,14S)-6-methoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 10710388
(8R,9S,10R,13S,14S,17R)-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 59617820
(7S,8R,9S,10R,13S,14S,17R)-7-ethenyl-13-methylspiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 59617825

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one (CID 154694667) is (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one is C#C[C@@]1(OC)C=C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21CC.
What is the InChIKey of (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VKPGKYHHZYJSCQ-VFPNFYTQSA-N. The full InChI is InChI=1S/C22H28O2/c1-4-21-12-10-18-17-9-7-16(23)14-15(17)6-8-19(18)20(21)11-13-22(21,5-2)24-3/h2,11,13-14,17-20H,4,6-10,12H2,1,3H3/t17-,18+,19+,20-,21-,22-/m1/s1.
What are the key properties of (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 324.46 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14R,17S)-13-ethyl-17-ethynyl-17-methoxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 154694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).