1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

C22H34O2 — CID 90379461

IUPAC1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
SMILESC=CC1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C(C)=O
InChIInChI=1S/C22H34O2/c1-4-15-6-8-20-18-7-5-16-13-17(24)9-11-21(16,3)19(18)10-12-22(15,20)14(2)23/h4,15-20,24H,1,5-13H2,2-3H3/t15?,16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyNVFNMTKMVWCYLZ-ZZFSZWENSA-N
MW330.51 g/mol
LogP4.76
Rot. Bonds2

About 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone

1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone (PubChem CID 90379461) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
PubChem CID90379461
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
SMILESC=CC1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C(C)=O
InChIInChI=1S/C22H34O2/c1-4-15-6-8-20-18-7-5-16-13-17(24)9-11-21(16,3)19(18)10-12-22(15,20)14(2)23/h4,15-20,24H,1,5-13H2,2-3H3/t15?,16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyNVFNMTKMVWCYLZ-ZZFSZWENSA-N
XLogP4.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone with MolForge

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Related Compounds

1-[(3R,5S,9S,14S)-3-hydroxy-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126555423
1-[(3R,5S,8R,9S,10S,14S,17S)-3-hydroxy-17-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126556049
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-17-(1-hydroxyethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 78324774
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-hydroxy-10-methyl-13-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90374138
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 129383555
1-[(5R,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 16757968
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 100932874
1-[(3R,5S,8S,9R,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 163335521
1-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 40768279
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 7002334
(E)-3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 67578847
ethane;1-[(8R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168866

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The IUPAC name of 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone (CID 90379461) is 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone.
What is the SMILES notation for 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The canonical SMILES for 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone is C=CC1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C(C)=O.
What is the InChIKey of 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
The InChIKey is NVFNMTKMVWCYLZ-ZZFSZWENSA-N. The full InChI is InChI=1S/C22H34O2/c1-4-15-6-8-20-18-7-5-16-13-17(24)9-11-21(16,3)19(18)10-12-22(15,20)14(2)23/h4,15-20,24H,1,5-13H2,2-3H3/t15?,16-,17+,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone?
1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone has a molecular weight of 330.51 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,8R,9S,10S,13S,14S)-17-ethenyl-3-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone is sourced from PubChem (CID 90379461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).