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

C25H33ClN2O2 — CID 170200306

IUPAC1-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(C#CCl)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1cccn1
InChIInChI=1S/C25H33ClN2O2/c1-24-9-7-19-18-8-10-25(30,11-12-26)15-17(18)3-4-20(19)21(24)5-6-22(24)23(29)16-28-14-2-13-27-28/h2,13-14,17-22,30H,3-10,15-16H2,1H3/t17-,18-,19+,20+,21-,22+,24-,25-/m0/s1
InChIKeyJDXOMWZHVMIFRN-QRQKOEFOSA-N
MW429.00 g/mol
LogP4.65
Rot. Bonds3

About 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

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 (PubChem CID 170200306) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170200306
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC Name1-[(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
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(C#CCl)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1cccn1
InChIInChI=1S/C25H33ClN2O2/c1-24-9-7-19-18-8-10-25(30,11-12-26)15-17(18)3-4-20(19)21(24)5-6-22(24)23(29)16-28-14-2-13-27-28/h2,13-14,17-22,30H,3-10,15-16H2,1H3/t17-,18-,19+,20+,21-,22+,24-,25-/m0/s1
InChIKeyJDXOMWZHVMIFRN-QRQKOEFOSA-N
XLogP4.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(3R,5R,10S,13S,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-(triazol-1-yl)ethanone
CID 118442432
1-[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-imidazol-1-ylethanone
CID 78109625
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-[(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
CID 165371741
1-[(3R,5R,10S,13S,17S)-3-(2-cyclopropylethynyl)-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-(triazol-2-yl)ethanone
CID 118442453
(3S,5R,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-13-methyl-17-[3-(triazol-2-yl)prop-1-en-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442773
1-[(3R,5R,10S,13S,17S)-3-hydroxy-13-methyl-3-prop-1-ynyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 118442434
(3R,5S,8R,9R,10S,13S,14S,17S)-3-(2-chloroethynyl)-17-(3-imidazol-1-ylprop-1-en-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442561
1-[(3R,5R,10S,13S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118442431
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 139297628
2-(4-ethylpyrazol-1-yl)-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 86293134
1-[(3R,5S,8R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-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-(triazol-1-yl)ethanone
CID 118548454

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 170200306) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(C#CCl)CC[C@@H]43)[C@@H]1CC[C@@H]2C(=O)Cn1cccn1.
What is the InChIKey of 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?
The InChIKey is JDXOMWZHVMIFRN-QRQKOEFOSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c1-24-9-7-19-18-8-10-25(30,11-12-26)15-17(18)3-4-20(19)21(24)5-6-22(24)23(29)16-28-14-2-13-27-28/h2,13-14,17-22,30H,3-10,15-16H2,1H3/t17-,18-,19+,20+,21-,22+,24-,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.00 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170200306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).