[(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

C23H32O3 — CID 91418979

IUPAC[(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
SMILESC#CC1CC[C@H]2[C@@H]3CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H32O3/c1-5-15-7-9-18-17-8-6-16-12-21(26-14(2)24)20(25)13-23(16,4)19(17)10-11-22(15,18)3/h1,6,15,17-21,25H,7-13H2,2-4H3/t15?,17-,18-,19+,20?,21?,22+,23-/m0/s1
InChIKeyCDIHVYVMAGKFNX-KZNGVACFSA-N
MW356.51 g/mol
LogP4.10
Rot. Bonds1

About [(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

[(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 (PubChem CID 91418979) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91418979
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name[(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
SMILESC#CC1CC[C@H]2[C@@H]3CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C23H32O3/c1-5-15-7-9-18-17-8-6-16-12-21(26-14(2)24)20(25)13-23(16,4)19(17)10-11-22(15,18)3/h1,6,15,17-21,25H,7-13H2,2-4H3/t15?,17-,18-,19+,20?,21?,22+,23-/m0/s1
InChIKeyCDIHVYVMAGKFNX-KZNGVACFSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-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 with MolForge

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Related Compounds

(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
[(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
[(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,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
[(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
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11326274
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8R,9R,10R,13S,14S)-17-cyclopropyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 67896756

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CC1CC[C@H]2[C@@H]3CC=C4CC(OC(C)=O)C(O)C[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is CDIHVYVMAGKFNX-KZNGVACFSA-N. The full InChI is InChI=1S/C23H32O3/c1-5-15-7-9-18-17-8-6-16-12-21(26-14(2)24)20(25)13-23(16,4)19(17)10-11-22(15,18)3/h1,6,15,17-21,25H,7-13H2,2-4H3/t15?,17-,18-,19+,20?,21?,22+,23-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 356.51 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91418979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).