(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol

C23H34O2 — CID 57009498

IUPAC(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESC#CC1CC[C@H]2[C@@H]3CC=C4CC(OCC)C(O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H34O2/c1-5-15-8-10-18-17-9-7-16-13-21(25-6-2)20(24)14-23(16,4)19(17)11-12-22(15,18)3/h1,7,15,17-21,24H,6,8-14H2,2-4H3/t15?,17-,18-,19+,20?,21?,22+,23-/m0/s1
InChIKeyUVSJBFSWKLQIFJ-KZNGVACFSA-N
MW342.52 g/mol
LogP4.57
Rot. Bonds2

About (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol

(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol (PubChem CID 57009498) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol.

Molecular Properties

Compound Name(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
PubChem CID57009498
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol
SMILESC#CC1CC[C@H]2[C@@H]3CC=C4CC(OCC)C(O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H34O2/c1-5-15-8-10-18-17-9-7-16-13-21(25-6-2)20(24)14-23(16,4)19(17)11-12-22(15,18)3/h1,7,15,17-21,24H,6,8-14H2,2-4H3/t15?,17-,18-,19+,20?,21?,22+,23-/m0/s1
InChIKeyUVSJBFSWKLQIFJ-KZNGVACFSA-N
XLogP4.57
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
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,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol 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

[(8S,9R,10R,13S,14S)-17-ethynyl-2-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91418979
[(8R,9R,10R,13S,14S)-17-acetyloxy-17-ethynyl-2,16-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 87752398
[(3R,8S,9S,10R,13S,14S,17R)-17-cyano-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11875230
(2S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 67594654
(3S,8S,9S,10R,13S,14S)-17-[(3R)-3-hydroxyhex-5-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71452820
(8R,9R,10R,13S,14S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbaldehyde
CID 57180454
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
(2R,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 22797551
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The IUPAC name of (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 57009498) is (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol.
What is the SMILES notation for (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The canonical SMILES for (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol is C#CC1CC[C@H]2[C@@H]3CC=C4CC(OCC)C(O)C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
The InChIKey is UVSJBFSWKLQIFJ-KZNGVACFSA-N. The full InChI is InChI=1S/C23H34O2/c1-5-15-8-10-18-17-9-7-16-13-21(25-6-2)20(24)14-23(16,4)19(17)11-12-22(15,18)3/h1,7,15,17-21,24H,6,8-14H2,2-4H3/t15?,17-,18-,19+,20?,21?,22+,23-/m0/s1.
What are the key properties of (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol?
(8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol has a molecular weight of 342.52 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10R,13S,14S)-3-ethoxy-17-ethynyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-ol is sourced from PubChem (CID 57009498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).