(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C35H43ClN2O — CID 56851096

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(C2CC([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C35H43ClN2O/c1-22-8-10-23(11-9-22)33-21-31(37-38(33)32-7-5-4-6-30(32)36)29-15-14-27-26-13-12-24-20-25(39)16-18-34(24,2)28(26)17-19-35(27,29)3/h4-12,25-29,33,39H,13-21H2,1-3H3/t25-,26-,27-,28-,29+,33?,34-,35-/m0/s1
InChIKeyKSNVGSYEJVVWPX-QAONVMDWSA-N
MW543.20 g/mol
LogP8.90
Rot. Bonds3

About (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 56851096) has the molecular formula C35H43ClN2O and a molecular weight of 543.20 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID56851096
Molecular FormulaC35H43ClN2O
Molecular Weight543.20 g/mol
Exact Mass542.31
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(C2CC([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C35H43ClN2O/c1-22-8-10-23(11-9-22)33-21-31(37-38(33)32-7-5-4-6-30(32)36)29-15-14-27-26-13-12-24-20-25(39)16-18-34(24,2)28(26)17-19-35(27,29)3/h4-12,25-29,33,39H,13-21H2,1-3H3/t25-,26-,27-,28-,29+,33?,34-,35-/m0/s1
InChIKeyKSNVGSYEJVVWPX-QAONVMDWSA-N
XLogP8.90
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.20
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-chlorophenyl)-3-pyridin-2-yl-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56850164
1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939153
1-[5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46939155
(3S,8S,9S,10R,13S,14S,17S)-17-[2-(4-fluorophenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56850713
1-[3-(furan-2-yl)-5-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 46939154
(3S,10R,13S,17S)-17-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134934003
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
(1S,2S,4R,8S,9S,12S,13R,16S)-5-(2,4-dimethylphenyl)-7,9,13-trimethyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
CID 132514306
(3S,8S,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 174380225
(3S,10R,13S,17S)-10,13-dimethyl-17-(3H-pyrazol-5-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 161161685

Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 56851096) is (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(C2CC([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)=NN2c2ccccc2Cl)cc1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KSNVGSYEJVVWPX-QAONVMDWSA-N. The full InChI is InChI=1S/C35H43ClN2O/c1-22-8-10-23(11-9-22)33-21-31(37-38(33)32-7-5-4-6-30(32)36)29-15-14-27-26-13-12-24-20-25(39)16-18-34(24,2)28(26)17-19-35(27,29)3/h4-12,25-29,33,39H,13-21H2,1-3H3/t25-,26-,27-,28-,29+,33?,34-,35-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 543.20 g/mol, XLogP of 8.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[2-(2-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 56851096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).