(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

C33H40ClN3O — CID 56850164

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=NN(c2ccc(Cl)cc2)C(c2ccccn2)C1
InChIInChI=1S/C33H40ClN3O/c1-32-16-14-24(38)19-21(32)6-11-25-26-12-13-28(33(26,2)17-15-27(25)32)30-20-31(29-5-3-4-18-35-29)37(36-30)23-9-7-22(34)8-10-23/h3-10,18,24-28,31,38H,11-17,19-20H2,1-2H3/t24-,25-,26-,27-,28+,31?,32-,33-/m0/s1
InChIKeyBVOKELWTJMTFSX-OQUCTSKTSA-N
MW530.16 g/mol
LogP7.98
Rot. Bonds3

About (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

(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 (PubChem CID 56850164) has the molecular formula C33H40ClN3O and a molecular weight of 530.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56850164
Molecular FormulaC33H40ClN3O
Molecular Weight530.16 g/mol
Exact Mass529.29
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=NN(c2ccc(Cl)cc2)C(c2ccccn2)C1
InChIInChI=1S/C33H40ClN3O/c1-32-16-14-24(38)19-21(32)6-11-25-26-12-13-28(33(26,2)17-15-27(25)32)30-20-31(29-5-3-4-18-35-29)37(36-30)23-9-7-22(34)8-10-23/h3-10,18,24-28,31,38H,11-17,19-20H2,1-2H3/t24-,25-,26-,27-,28+,31?,32-,33-/m0/s1
InChIKeyBVOKELWTJMTFSX-OQUCTSKTSA-N
XLogP7.98
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.16
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[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
(8S,9R,10R,13S,14S)-17-(1H-imidazol-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57316346
(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
(1S,2S,4R,8S,9S,12S,13R,16S)-7,9,13-trimethyl-5-phenyl-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-ol
CID 132514309
(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
(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
(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,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyridin-2-ylbutan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091939
(3S,8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44542191
(3S,8S,9R,10R,13S,14R,17R)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7235978

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C1=NN(c2ccc(Cl)cc2)C(c2ccccn2)C1.
What is the InChIKey of (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?
The InChIKey is BVOKELWTJMTFSX-OQUCTSKTSA-N. The full InChI is InChI=1S/C33H40ClN3O/c1-32-16-14-24(38)19-21(32)6-11-25-26-12-13-28(33(26,2)17-15-27(25)32)30-20-31(29-5-3-4-18-35-29)37(36-30)23-9-7-22(34)8-10-23/h3-10,18,24-28,31,38H,11-17,19-20H2,1-2H3/t24-,25-,26-,27-,28+,31?,32-,33-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 530.16 g/mol, XLogP of 7.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56850164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).