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

C31H47NO2 — CID 169312009

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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@H](CCc1ncccc1C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H47NO2/c1-20(8-13-28-27(29(2,3)34)7-6-18-32-28)24-11-12-25-23-10-9-21-19-22(33)14-16-30(21,4)26(23)15-17-31(24,25)5/h6-7,9,18,20,22-26,33-34H,8,10-17,19H2,1-5H3/t20-,22+,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyOGIATJNVLIWGCR-HCJGDWAISA-N
MW465.72 g/mol
LogP6.82
Rot. Bonds5

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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 169312009) has the molecular formula C31H47NO2 and a molecular weight of 465.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169312009
Molecular FormulaC31H47NO2
Molecular Weight465.72 g/mol
Exact Mass465.36
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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@H](CCc1ncccc1C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H47NO2/c1-20(8-13-28-27(29(2,3)34)7-6-18-32-28)24-11-12-25-23-10-9-21-19-22(33)14-16-30(21,4)26(23)15-17-31(24,25)5/h6-7,9,18,20,22-26,33-34H,8,10-17,19H2,1-5H3/t20-,22+,23+,24-,25+,26+,30+,31-/m1/s1
InChIKeyOGIATJNVLIWGCR-HCJGDWAISA-N
XLogP6.82
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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

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,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-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 169312009) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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@H](CCc1ncccc1C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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 OGIATJNVLIWGCR-HCJGDWAISA-N. The full InChI is InChI=1S/C31H47NO2/c1-20(8-13-28-27(29(2,3)34)7-6-18-32-28)24-11-12-25-23-10-9-21-19-22(33)14-16-30(21,4)26(23)15-17-31(24,25)5/h6-7,9,18,20,22-26,33-34H,8,10-17,19H2,1-5H3/t20-,22+,23+,24-,25+,26+,30+,31-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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 465.72 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[3-(2-hydroxypropan-2-yl)-2-pyridinyl]butan-2-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 169312009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).