(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H28O2 — CID 87963576

IUPAC(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC1C[C@H]2C(=CC1=O)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H28O2/c1-4-13-10-16-14(11-18(13)22)9-12(2)20-15(16)7-8-21(3)17(20)5-6-19(21)23/h1,11-13,15-17,19-20,23H,5-10H2,2-3H3/t12-,13?,15-,16+,17+,19+,20-,21+/m1/s1
InChIKeyOBTXWPSFYADFPB-OPQBBFLTSA-N
MW312.45 g/mol
LogP3.59
Rot. Bonds

About (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 87963576) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID87963576
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#CC1C[C@H]2C(=CC1=O)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C21H28O2/c1-4-13-10-16-14(11-18(13)22)9-12(2)20-15(16)7-8-21(3)17(20)5-6-19(21)23/h1,11-13,15-17,19-20,23H,5-10H2,2-3H3/t12-,13?,15-,16+,17+,19+,20-,21+/m1/s1
InChIKeyOBTXWPSFYADFPB-OPQBBFLTSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

(7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13-dimethyl-3,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-1-one
CID 23618146
(2R)-17-hydroxy-2,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14170
(8R,9S,10R,13S,14S,17S)-17-hydroxy-2-methoxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45376132
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(2R,7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-2,7,10,13-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54380979
(7R,8S,9R,10R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124918258
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 101235228
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
(7R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10-(hydroxymethyl)-7,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70584995
(7R,8R,9S,10R,13S,14R,17S)-7,13-dimethyl-17-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70168939
(7S,8S,9S,10R,13S,14S,17S)-17-hydroxy-7-(4-methoxyphenyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 139756983
[(3Z,7R,8R,9S,10R,13S,14R,17R)-3-hydroxyimino-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86759646

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 87963576) is (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C#CC1C[C@H]2C(=CC1=O)C[C@@H](C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is OBTXWPSFYADFPB-OPQBBFLTSA-N. The full InChI is InChI=1S/C21H28O2/c1-4-13-10-16-14(11-18(13)22)9-12(2)20-15(16)7-8-21(3)17(20)5-6-19(21)23/h1,11-13,15-17,19-20,23H,5-10H2,2-3H3/t12-,13?,15-,16+,17+,19+,20-,21+/m1/s1.
What are the key properties of (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 312.45 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,9S,10R,13S,14S,17S)-2-ethynyl-17-hydroxy-7,13-dimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 87963576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).