(3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

C25H33NO — CID 70681848

IUPAC(3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIInChI=1S/C25H33NO/c1-24-12-10-20(27)16-18(24)6-8-21-22-9-7-17(15-19-5-3-4-14-26-19)25(22,2)13-11-23(21)24/h3-5,14-16,20-23,27H,6-13H2,1-2H3/b17-15+/t20-,21-,22-,23-,24-,25+/m0/s1
InChIKeyZGKMHXLKQIRPQA-YLNQTPLRSA-N
MW363.55 g/mol
LogP5.79
Rot. Bonds1

About (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 70681848) has the molecular formula C25H33NO and a molecular weight of 363.55 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID70681848
Molecular FormulaC25H33NO
Molecular Weight363.55 g/mol
Exact Mass363.26
IUPAC Name(3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIInChI=1S/C25H33NO/c1-24-12-10-20(27)16-18(24)6-8-21-22-9-7-17(15-19-5-3-4-14-26-19)25(22,2)13-11-23(21)24/h3-5,14-16,20-23,27H,6-13H2,1-2H3/b17-15+/t20-,21-,22-,23-,24-,25+/m0/s1
InChIKeyZGKMHXLKQIRPQA-YLNQTPLRSA-N
XLogP5.79
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 55.79
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,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[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,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 70681848) is (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is ZGKMHXLKQIRPQA-YLNQTPLRSA-N. The full InChI is InChI=1S/C25H33NO/c1-24-12-10-20(27)16-18(24)6-8-21-22-9-7-17(15-19-5-3-4-14-26-19)25(22,2)13-11-23(21)24/h3-5,14-16,20-23,27H,6-13H2,1-2H3/b17-15+/t20-,21-,22-,23-,24-,25+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 363.55 g/mol, XLogP of 5.79, 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,17E)-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).