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

C30H45NO — CID 169312765

IUPAC(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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
SMILESCCc1cccc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C30H45NO/c1-5-22-7-6-8-23(31-22)11-9-20(2)26-13-14-27-25-12-10-21-19-24(32)15-17-29(21,3)28(25)16-18-30(26,27)4/h6-8,10,20,24-28,32H,5,9,11-19H2,1-4H3/t20-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKeyZQELIQXHTQWPJG-LFFMLFRDSA-N
MW435.70 g/mol
LogP7.15
Rot. Bonds5

About (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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-(6-ethyl-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 169312765) has the molecular formula C30H45NO and a molecular weight of 435.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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-(6-ethyl-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 CID169312765
Molecular FormulaC30H45NO
Molecular Weight435.70 g/mol
Exact Mass435.35
IUPAC Name(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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
SMILESCCc1cccc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C30H45NO/c1-5-22-7-6-8-23(31-22)11-9-20(2)26-13-14-27-25-12-10-21-19-24(32)15-17-29(21,3)28(25)16-18-30(26,27)4/h6-8,10,20,24-28,32H,5,9,11-19H2,1-4H3/t20-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKeyZQELIQXHTQWPJG-LFFMLFRDSA-N
XLogP7.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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-(6-ethyl-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 169312765) is (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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-(6-ethyl-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-(6-ethyl-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 CCc1cccc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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 ZQELIQXHTQWPJG-LFFMLFRDSA-N. The full InChI is InChI=1S/C30H45NO/c1-5-22-7-6-8-23(31-22)11-9-20(2)26-13-14-27-25-12-10-21-19-24(32)15-17-29(21,3)28(25)16-18-30(26,27)4/h6-8,10,20,24-28,32H,5,9,11-19H2,1-4H3/t20-,24+,25+,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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-(6-ethyl-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 435.70 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(6-ethyl-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 169312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).