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

C24H33NO — CID 11792279

IUPAC(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ccncc1
InChIInChI=1S/C24H33NO/c1-23-11-7-18(26)15-17(23)3-4-19-21-6-5-20(16-9-13-25-14-10-16)24(21,2)12-8-22(19)23/h3,9-10,13-14,18-22,26H,4-8,11-12,15H2,1-2H3/t18-,19-,20-,21-,22-,23-,24+/m0/s1
InChIKeyXAAZZZPPMNDFEH-AKGHTDQDSA-N
MW351.53 g/mol
LogP5.49
Rot. Bonds1

About (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 11792279) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID11792279
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ccncc1
InChIInChI=1S/C24H33NO/c1-23-11-7-18(26)15-17(23)3-4-19-21-6-5-20(16-9-13-25-14-10-16)24(21,2)12-8-22(19)23/h3,9-10,13-14,18-22,26H,4-8,11-12,15H2,1-2H3/t18-,19-,20-,21-,22-,23-,24+/m0/s1
InChIKeyXAAZZZPPMNDFEH-AKGHTDQDSA-N
XLogP5.49
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.49
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,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 11792279) is (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2c1ccncc1.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is XAAZZZPPMNDFEH-AKGHTDQDSA-N. The full InChI is InChI=1S/C24H33NO/c1-23-11-7-18(26)15-17(23)3-4-19-21-6-5-20(16-9-13-25-14-10-16)24(21,2)12-8-22(19)23/h3,9-10,13-14,18-22,26H,4-8,11-12,15H2,1-2H3/t18-,19-,20-,21-,22-,23-,24+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-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,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 351.53 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-4-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 11792279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).