1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone

C25H36N2O2 — CID 121290033

IUPAC1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
SMILESC[C@H]1C[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C[C@]1(C)O
InChIInChI=1S/C25H36N2O2/c1-16-13-20-17(14-25(16,3)29)5-6-19-18(20)9-10-24(2)21(19)7-8-22(24)23(28)15-27-12-4-11-26-27/h4-5,11-12,16,18-22,29H,6-10,13-15H2,1-3H3/t16-,18-,19+,20-,21-,22+,24-,25-/m0/s1
InChIKeyLMEWBYACKYFLGN-GTYPNKOASA-N
MW396.58 g/mol
LogP4.64
Rot. Bonds3

About 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone

1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone (PubChem CID 121290033) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
PubChem CID121290033
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
SMILESC[C@H]1C[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C[C@]1(C)O
InChIInChI=1S/C25H36N2O2/c1-16-13-20-17(14-25(16,3)29)5-6-19-18(20)9-10-24(2)21(19)7-8-22(24)23(28)15-27-12-4-11-26-27/h4-5,11-12,16,18-22,29H,6-10,13-15H2,1-3H3/t16-,18-,19+,20-,21-,22+,24-,25-/m0/s1
InChIKeyLMEWBYACKYFLGN-GTYPNKOASA-N
XLogP4.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone with MolForge

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Related Compounds

1-[(1R,3aR,5aS,6S,10aS)-1-hydroxy-1,5a-dimethyl-2,3,3a,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-6-yl]-2-pyrazol-1-ylethanone
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1-[2-[(3R,8R,9S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-4-carbonitrile
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1-[(8R,9S,10S,13S,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]-2-pyrazol-1-ylethanone
CID 69464289
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CID 158449242
1-[3-(fluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 123473258
1-[(3S,8R,9S,10R,13S,14S,17S)-3-(3-chloroprop-2-ynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 154993699
1-[(3R,9S,14S,17S)-3-(2-cyclopropylethynyl)-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(tetrazol-2-yl)ethanone
CID 148787799
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
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1-[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylsulfanylethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone (CID 121290033) is 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone is C[C@H]1C[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C[C@]1(C)O.
What is the InChIKey of 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
The InChIKey is LMEWBYACKYFLGN-GTYPNKOASA-N. The full InChI is InChI=1S/C25H36N2O2/c1-16-13-20-17(14-25(16,3)29)5-6-19-18(20)9-10-24(2)21(19)7-8-22(24)23(28)15-27-12-4-11-26-27/h4-5,11-12,16,18-22,29H,6-10,13-15H2,1-3H3/t16-,18-,19+,20-,21-,22+,24-,25-/m0/s1.
What are the key properties of 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone?
1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone has a molecular weight of 396.58 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-2,3,13-trimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 121290033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).