(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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

C29H43NO2 — CID 157351184

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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
SMILESCc1cccc(CC[C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)n1
InChIInChI=1S/C29H43NO2/c1-19-6-5-7-21(30-19)12-17-29(4,32)26-11-10-24-23-9-8-20-18-22(31)13-15-27(20,2)25(23)14-16-28(24,26)3/h5-8,22-26,31-32H,9-18H2,1-4H3/t22-,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyPSIOHLDAILDOHG-NBCYFHGJSA-N
MW437.67 g/mol
LogP6.01
Rot. Bonds4

About (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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 157351184) has the molecular formula C29H43NO2 and a molecular weight of 437.67 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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 CID157351184
Molecular FormulaC29H43NO2
Molecular Weight437.67 g/mol
Exact Mass437.33
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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
SMILESCc1cccc(CC[C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)n1
InChIInChI=1S/C29H43NO2/c1-19-6-5-7-21(30-19)12-17-29(4,32)26-11-10-24-23-9-8-20-18-22(31)13-15-27(20,2)25(23)14-16-28(24,26)3/h5-8,22-26,31-32H,9-18H2,1-4H3/t22-,23-,24-,25-,26-,27-,28-,29+/m0/s1
InChIKeyPSIOHLDAILDOHG-NBCYFHGJSA-N
XLogP6.01
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 56.01
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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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 157351184) is (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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 Cc1cccc(CC[C@@](C)(O)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)n1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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 PSIOHLDAILDOHG-NBCYFHGJSA-N. The full InChI is InChI=1S/C29H43NO2/c1-19-6-5-7-21(30-19)12-17-29(4,32)26-11-10-24-23-9-8-20-18-22(31)13-15-27(20,2)25(23)14-16-28(24,26)3/h5-8,22-26,31-32H,9-18H2,1-4H3/t22-,23-,24-,25-,26-,27-,28-,29+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-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 437.67 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 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-[(2R)-2-hydroxy-4-(6-methyl-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 157351184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).