1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C28H40O2 — CID 10597607

IUPAC1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40O2/c1-19(29)23-11-12-24-22-10-9-21-18-28(30,17-20-7-5-4-6-8-20)16-15-26(21,2)25(22)13-14-27(23,24)3/h4-8,21-25,30H,9-18H2,1-3H3/t21-,22+,23-,24+,25+,26+,27-,28+/m1/s1
InChIKeyKTIOIEDSCPSAJL-ABNLNSKNSA-N
MW408.63 g/mol
LogP6.21
Rot. Bonds3

About 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10597607) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10597607
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H40O2/c1-19(29)23-11-12-24-22-10-9-21-18-28(30,17-20-7-5-4-6-8-20)16-15-26(21,2)25(22)13-14-27(23,24)3/h4-8,21-25,30H,9-18H2,1-3H3/t21-,22+,23-,24+,25+,26+,27-,28+/m1/s1
InChIKeyKTIOIEDSCPSAJL-ABNLNSKNSA-N
XLogP6.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
2-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10808280
1-[(3R,5R,8R,9S,10S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-phenylethanone
CID 166762989
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
2-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]methoxy]ethyl acetate
CID 70060026
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 69464728
1-[(3S,5S,10S,13S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71013505
1-[(8R,9S,10S,13S,14S,17S)-3-[2-(4-aminophenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70053191
1-[(3R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(6-hydroxyhex-1-ynyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 54307682

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 10597607) is 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(Cc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is KTIOIEDSCPSAJL-ABNLNSKNSA-N. The full InChI is InChI=1S/C28H40O2/c1-19(29)23-11-12-24-22-10-9-21-18-28(30,17-20-7-5-4-6-8-20)16-15-26(21,2)25(22)13-14-27(23,24)3/h4-8,21-25,30H,9-18H2,1-3H3/t21-,22+,23-,24+,25+,26+,27-,28+/m1/s1.
What are the key properties of 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 408.63 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10597607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).