(3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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

C34H42N2O — CID 56850711

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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(c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C34H42N2O/c1-33-19-17-26(37)21-24(33)13-14-27-28-15-16-30(34(28,2)20-18-29(27)33)31-22-32(23-9-5-3-6-10-23)36(35-31)25-11-7-4-8-12-25/h3-13,26-30,32,37H,14-22H2,1-2H3/t26-,27-,28-,29-,30+,32?,33-,34-/m0/s1
InChIKeyXSNNPFFHHPOFAR-CXBPPGCYSA-N
MW494.72 g/mol
LogP7.93
Rot. Bonds3

About (3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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-(2,3-diphenyl-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 56850711) has the molecular formula C34H42N2O and a molecular weight of 494.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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-(2,3-diphenyl-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 CID56850711
Molecular FormulaC34H42N2O
Molecular Weight494.72 g/mol
Exact Mass494.33
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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(c2ccccc2)C(c2ccccc2)C1
InChIInChI=1S/C34H42N2O/c1-33-19-17-26(37)21-24(33)13-14-27-28-15-16-30(34(28,2)20-18-29(27)33)31-22-32(23-9-5-3-6-10-23)36(35-31)25-11-7-4-8-12-25/h3-13,26-30,32,37H,14-22H2,1-2H3/t26-,27-,28-,29-,30+,32?,33-,34-/m0/s1
InChIKeyXSNNPFFHHPOFAR-CXBPPGCYSA-N
XLogP7.93
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.93
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-(2,3-diphenyl-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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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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-(2,3-diphenyl-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 56850711) is (3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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-(2,3-diphenyl-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-(2,3-diphenyl-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(c2ccccc2)C(c2ccccc2)C1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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 XSNNPFFHHPOFAR-CXBPPGCYSA-N. The full InChI is InChI=1S/C34H42N2O/c1-33-19-17-26(37)21-24(33)13-14-27-28-15-16-30(34(28,2)20-18-29(27)33)31-22-32(23-9-5-3-6-10-23)36(35-31)25-11-7-4-8-12-25/h3-13,26-30,32,37H,14-22H2,1-2H3/t26-,27-,28-,29-,30+,32?,33-,34-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-(2,3-diphenyl-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-(2,3-diphenyl-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 494.72 g/mol, XLogP of 7.93, 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-(2,3-diphenyl-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 56850711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).