(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H38N2O2 — CID 134142823

IUPAC(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(-n2cc(CO)c(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)n2)cc1
InChIInChI=1S/C30H38N2O2/c1-19-4-7-22(8-5-19)32-17-20(18-33)28(31-32)27-11-10-25-24-9-6-21-16-23(34)12-14-29(21,2)26(24)13-15-30(25,27)3/h4-8,11,17,23-26,33-34H,9-10,12-16,18H2,1-3H3/t23-,24-,25-,26-,29-,30-/m0/s1
InChIKeyXVMPCCXIWYHKNO-SUAVODKESA-N
MW458.65 g/mol
LogP5.99
Rot. Bonds3

About (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134142823) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134142823
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCc1ccc(-n2cc(CO)c(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)n2)cc1
InChIInChI=1S/C30H38N2O2/c1-19-4-7-22(8-5-19)32-17-20(18-33)28(31-32)27-11-10-25-24-9-6-21-16-23(34)12-14-29(21,2)26(24)13-15-30(25,27)3/h4-8,11,17,23-26,33-34H,9-10,12-16,18H2,1-3H3/t23-,24-,25-,26-,29-,30-/m0/s1
InChIKeyXVMPCCXIWYHKNO-SUAVODKESA-N
XLogP5.99
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134142823) is (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is Cc1ccc(-n2cc(CO)c(C3=CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)n2)cc1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XVMPCCXIWYHKNO-SUAVODKESA-N. The full InChI is InChI=1S/C30H38N2O2/c1-19-4-7-22(8-5-19)32-17-20(18-33)28(31-32)27-11-10-25-24-9-6-21-16-23(34)12-14-29(21,2)26(24)13-15-30(25,27)3/h4-8,11,17,23-26,33-34H,9-10,12-16,18H2,1-3H3/t23-,24-,25-,26-,29-,30-/m0/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 458.65 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-17-[4-(hydroxymethyl)-1-(4-methylphenyl)pyrazol-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134142823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).