[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate

C30H46O3 — CID 156845751

IUPAC[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)CCC5CC=CC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H46O3/c1-20(31)24-12-13-25-23-11-10-22-19-28(2,33-27(32)14-9-21-7-5-6-8-21)17-18-29(22,3)26(23)15-16-30(24,25)4/h5-6,21-26H,7-19H2,1-4H3/t22-,23-,24+,25-,26-,28+,29-,30+/m0/s1
InChIKeyMJXSBGQTBHTILG-RRJLJTPVSA-N
MW454.70 g/mol
LogP7.28
Rot. Bonds5

About [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate

[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate (PubChem CID 156845751) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate.

Molecular Properties

Compound Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate
PubChem CID156845751
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)CCC5CC=CC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H46O3/c1-20(31)24-12-13-25-23-11-10-22-19-28(2,33-27(32)14-9-21-7-5-6-8-21)17-18-29(22,3)26(23)15-16-30(24,25)4/h5-6,21-26H,7-19H2,1-4H3/t22-,23-,24+,25-,26-,28+,29-,30+/m0/s1
InChIKeyMJXSBGQTBHTILG-RRJLJTPVSA-N
XLogP7.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate with MolForge

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Related Compounds

sodium 4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 118110097
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(2-hydroxyethylamino)acetate
CID 176618131
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 169192115
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
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
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
CID 174158972
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
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
benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 170223793
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
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate
CID 169191962

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate?
The IUPAC name of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate (CID 156845751) is [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate.
What is the SMILES notation for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate?
The canonical SMILES for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)CCC5CC=CC5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate?
The InChIKey is MJXSBGQTBHTILG-RRJLJTPVSA-N. The full InChI is InChI=1S/C30H46O3/c1-20(31)24-12-13-25-23-11-10-22-19-28(2,33-27(32)14-9-21-7-5-6-8-21)17-18-29(22,3)26(23)15-16-30(24,25)4/h5-6,21-26H,7-19H2,1-4H3/t22-,23-,24+,25-,26-,28+,29-,30+/m0/s1.
What are the key properties of [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate?
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate has a molecular weight of 454.70 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate is sourced from PubChem (CID 156845751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).