(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C31H47NO2 — CID 134451795

IUPAC(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@@]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCC(C5=CC=CC=N5)O)C)C)O
InChIInChI=1S/C31H47NO2/c1-5-31(34)18-17-29(3)22(20-31)10-11-23-25-13-12-24(30(25,4)16-15-26(23)29)21(2)9-14-28(33)27-8-6-7-19-32-27/h6-8,10,19,21,23-26,28,33-34H,5,9,11-18,20H2,1-4H3/t21-,23+,24-,25+,26+,28?,29+,30-,31+/m1/s1
InChIKeyWGCJPLNQULXSMS-WETCSPSPSA-N
MW465.70 g/mol
LogP6.80
Rot. Bonds6

About (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451795) has the molecular formula C31H47NO2 and a molecular weight of 465.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451795
Molecular FormulaC31H47NO2
Molecular Weight465.70 g/mol
Exact Mass465.36
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@@]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCC(C5=CC=CC=N5)O)C)C)O
InChIInChI=1S/C31H47NO2/c1-5-31(34)18-17-29(3)22(20-31)10-11-23-25-13-12-24(30(25,4)16-15-26(23)29)21(2)9-14-28(33)27-8-6-7-19-32-27/h6-8,10,19,21,23-26,28,33-34H,5,9,11-18,20H2,1-4H3/t21-,23+,24-,25+,26+,28?,29+,30-,31+/m1/s1
InChIKeyWGCJPLNQULXSMS-WETCSPSPSA-N
XLogP6.80
TPSA53.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity765

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 56.80
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)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 134451795) is (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC[C@@]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCC(C5=CC=CC=N5)O)C)C)O.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WGCJPLNQULXSMS-WETCSPSPSA-N. The full InChI is InChI=1S/C31H47NO2/c1-5-31(34)18-17-29(3)22(20-31)10-11-23-25-13-12-24(30(25,4)16-15-26(23)29)21(2)9-14-28(33)27-8-6-7-19-32-27/h6-8,10,19,21,23-26,28,33-34H,5,9,11-18,20H2,1-4H3/t21-,23+,24-,25+,26+,28?,29+,30-,31+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 465.70 g/mol, XLogP of 6.80, 6 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)-3-ethyl-17-[(2R)-5-hydroxy-5-pyridin-2-ylpentan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).