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

C29H39NO2 — CID 70053191

IUPAC1-[(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
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H39NO2/c1-19(31)24-10-11-25-23-9-6-21-18-29(32,15-12-20-4-7-22(30)8-5-20)17-16-27(21,2)26(23)13-14-28(24,25)3/h4-5,7-8,21,23-26,32H,6,9-11,13-14,16-18,30H2,1-3H3/t21?,23-,24+,25-,26-,27-,28+,29?/m0/s1
InChIKeyBJUAIMKVAAEGKG-DTOQNEAZSA-N
MW433.64 g/mol
LogP5.60
Rot. Bonds1

About 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

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 (PubChem CID 70053191) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID70053191
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name1-[(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
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H39NO2/c1-19(31)24-10-11-25-23-9-6-21-18-29(32,15-12-20-4-7-22(30)8-5-20)17-16-27(21,2)26(23)13-14-28(24,25)3/h4-5,7-8,21,23-26,32H,6,9-11,13-14,16-18,30H2,1-3H3/t21?,23-,24+,25-,26-,27-,28+,29?/m0/s1
InChIKeyBJUAIMKVAAEGKG-DTOQNEAZSA-N
XLogP5.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(4-chlorophenyl)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 70063484
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 87482545
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(5-acetylthiophen-2-yl)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 18391403
2-hydroxy-1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-[2-(4-methylphenyl)ethynyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70060915
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
3-[(3R,5R,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]prop-2-ynal
CID 20637863
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
1-[(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 69461687
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-[(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-[(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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)(C#Cc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is BJUAIMKVAAEGKG-DTOQNEAZSA-N. The full InChI is InChI=1S/C29H39NO2/c1-19(31)24-10-11-25-23-9-6-21-18-29(32,15-12-20-4-7-22(30)8-5-20)17-16-27(21,2)26(23)13-14-28(24,25)3/h4-5,7-8,21,23-26,32H,6,9-11,13-14,16-18,30H2,1-3H3/t21?,23-,24+,25-,26-,27-,28+,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.64 g/mol, XLogP of 5.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70053191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).