[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C23H30O4 — CID 21121856

IUPAC[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-4-23(26)12-9-19-18-6-5-16-13-17(25)7-11-22(16,14-27-15(2)24)20(18)8-10-21(19,23)3/h1,13,18-20,26H,5-12,14H2,2-3H3/t18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyOEPHKFCKGBCXMV-CBZNWHGESA-N
MW370.49 g/mol
LogP3.43
Rot. Bonds2

About [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 21121856) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID21121856
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-4-23(26)12-9-19-18-6-5-16-13-17(25)7-11-22(16,14-27-15(2)24)20(18)8-10-21(19,23)3/h1,13,18-20,26H,5-12,14H2,2-3H3/t18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyOEPHKFCKGBCXMV-CBZNWHGESA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

(9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 89336606
(8S,9R,10S,13R,14R,17R)-17-ethynyl-10-hydroperoxy-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124936512
(8S,9S,10S,13S,14S,17S)-10-(acetyloxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 99574751
(17-ethenyl-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 163008535
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146676005
(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-10-(methylsulfanylmethyl)-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18645960
17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 4536
(8R,9R,10S,13S,14S)-17-but-2-ynyl-10-(cyclopenten-1-yloxymethyl)-17-hydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70585382
[2-[(8S,9R,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124896985
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246
methyl (8S,9R,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 129448631

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 21121856) is [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(C)=O)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is OEPHKFCKGBCXMV-CBZNWHGESA-N. The full InChI is InChI=1S/C23H30O4/c1-4-23(26)12-9-19-18-6-5-16-13-17(25)7-11-22(16,14-27-15(2)24)20(18)8-10-21(19,23)3/h1,13,18-20,26H,5-12,14H2,2-3H3/t18-,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 370.49 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 21121856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).