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

C21H28O — CID 67566964

IUPAC(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C21H28O/c1-3-5-15-12-18-14(13-20(15)22)7-8-17-16(18)9-11-21(2)10-4-6-19(17)21/h13,15-19H,4,6-12H2,1-2H3/t15?,16-,17+,18-,19-,21-/m0/s1
InChIKeyVVZFTJNFKSEUCW-ZUQQCRAOSA-N
MW296.45 g/mol
LogP4.77
Rot. Bonds

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

(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 67566964) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID67566964
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC#CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C21H28O/c1-3-5-15-12-18-14(13-20(15)22)7-8-17-16(18)9-11-21(2)10-4-6-19(17)21/h13,15-19H,4,6-12H2,1-2H3/t15?,16-,17+,18-,19-,21-/m0/s1
InChIKeyVVZFTJNFKSEUCW-ZUQQCRAOSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,10R,13S,14S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 67979700
(8R,9S,10R,13S,14S)-13-methyl-2-(4-pyridin-3-ylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67619119
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-2,3,3a,3b,4,5,8,9,9a,9b,10,11-dodecahydro-1H-indeno[5,4-f]isochromene
CID 173156253
17-hydroxy-2,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 14179
10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22921688
(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
(10S,13S)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 158949154
(8R,9S,10R,13S,14S)-13-methyl-6-methylidene-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 149159056
(8S,9R,10R,13S,14S)-1,1-dihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 67460270
(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
CID 70544004
(5S)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 45043693
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2-carbonyl chloride
CID 57025590

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 67566964) is (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-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 (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is CC#CC1C[C@H]2C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is VVZFTJNFKSEUCW-ZUQQCRAOSA-N. The full InChI is InChI=1S/C21H28O/c1-3-5-15-12-18-14(13-20(15)22)7-8-17-16(18)9-11-21(2)10-4-6-19(17)21/h13,15-19H,4,6-12H2,1-2H3/t15?,16-,17+,18-,19-,21-/m0/s1.
What are the key properties of (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 296.45 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-13-methyl-2-prop-1-ynyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67566964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).