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

C27H42N2O2 — CID 162115345

IUPAC1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](C)C[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H42N2O2/c1-17-14-28-29(15-17)16-23(30)20-6-7-21-24-18(2)12-19-13-25(3,31)10-11-26(19,4)22(24)8-9-27(20,21)5/h14-15,18-22,24,31H,6-13,16H2,1-5H3/t18-,19-,20+,21-,22-,24-,25+,26-,27+/m0/s1
InChIKeyIZKWIBQUNCFQGS-ODJHIWSUSA-N
MW426.65 g/mol
LogP5.42
Rot. Bonds3

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

1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 162115345) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID162115345
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Name1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](C)C[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H42N2O2/c1-17-14-28-29(15-17)16-23(30)20-6-7-21-24-18(2)12-19-13-25(3,31)10-11-26(19,4)22(24)8-9-27(20,21)5/h14-15,18-22,24,31H,6-13,16H2,1-5H3/t18-,19-,20+,21-,22-,24-,25+,26-,27+/m0/s1
InChIKeyIZKWIBQUNCFQGS-ODJHIWSUSA-N
XLogP5.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139363386
1-[2-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 134179871
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179536
1-[(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazolo[5,4-c]pyridin-1-ylethanone
CID 134179537
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,8,10,13-tetramethyl-2,4,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 163609244
2-[4-(aminomethyl)pyrazol-1-yl]-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 130358651
2-(4-aminopyrazol-1-yl)-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;carbanide;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]-2-(4-nitropyrazol-1-yl)ethanone;methanol;palladium
CID 157081833
1-[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 155395267
2-(4-acetyltriazol-1-yl)-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 130354357
1-[2-[(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]-2-oxoethyl]triazole-4-carboxylic acid
CID 121291942
1-[2-[(3R,5S,8S,9S,10R,13S,14S,17S)-10-(difluoromethyl)-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139403281
2-[4-(azetidine-1-carbonyl)pyrazol-1-yl]-1-[(3R,5R,8S,9S,10R,13S,17S)-10-fluoro-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 139403529

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 162115345) is 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4[C@@H](C)C[C@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is IZKWIBQUNCFQGS-ODJHIWSUSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-17-14-28-29(15-17)16-23(30)20-6-7-21-24-18(2)12-19-13-25(3,31)10-11-26(19,4)22(24)8-9-27(20,21)5/h14-15,18-22,24,31H,6-13,16H2,1-5H3/t18-,19-,20+,21-,22-,24-,25+,26-,27+/m0/s1.
What are the key properties of 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 426.65 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S,7S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,7,10,13-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 162115345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).