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

C21H34O3 — CID 126555423

IUPAC1-[(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
SMILESCC(=O)C12CC[C@H]3C(CC[C@H]4C[C@H](O)CCC43C)[C@@H]1CCC2CO
InChIInChI=1S/C21H34O3/c1-13(23)21-10-8-18-17(19(21)6-4-15(21)12-22)5-3-14-11-16(24)7-9-20(14,18)2/h14-19,22,24H,3-12H2,1-2H3/t14-,15?,16+,17?,18-,19-,20?,21?/m0/s1
InChIKeyBTNFWDJBDYLYDK-JRVQJUIOSA-N
MW334.50 g/mol
LogP3.57
Rot. Bonds2

About 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

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 (PubChem CID 126555423) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID126555423
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name1-[(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
SMILESCC(=O)C12CC[C@H]3C(CC[C@H]4C[C@H](O)CCC43C)[C@@H]1CCC2CO
InChIInChI=1S/C21H34O3/c1-13(23)21-10-8-18-17(19(21)6-4-15(21)12-22)5-3-14-11-16(24)7-9-20(14,18)2/h14-19,22,24H,3-12H2,1-2H3/t14-,15?,16+,17?,18-,19-,20?,21?/m0/s1
InChIKeyBTNFWDJBDYLYDK-JRVQJUIOSA-N
XLogP3.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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,10S,13S,17S)-3-(dimethoxymethoxy)-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 90373895
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,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
17-(2-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3603882
(3S,10S,13R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11630869
(3R,5S,8S,9R,10S,13R,14R,17R)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125027754
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C12CC[C@H]3C(CC[C@H]4C[C@H](O)CCC43C)[C@@H]1CCC2CO.
What is the InChIKey of 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?
The InChIKey is BTNFWDJBDYLYDK-JRVQJUIOSA-N. The full InChI is InChI=1S/C21H34O3/c1-13(23)21-10-8-18-17(19(21)6-4-15(21)12-22)5-3-14-11-16(24)7-9-20(14,18)2/h14-19,22,24H,3-12H2,1-2H3/t14-,15?,16+,17?,18-,19-,20?,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 334.50 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126555423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).