(5R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Base Information

• Chemical Name: (5R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• CAS No.: 137567-08-9
• Molecular Formula: C29H48O
• Molecular Weight: 412.6908
• UNII: HYA294RTK8
• DSSTox Substance ID: DTXSID90929832
• Nikkaji Number: J3.085.669D
• Wikidata: Q82904954
• Mol file: 137567-08-9.mol

Synonyms:22,23-dihydrospinasterone

Chemical Property of (5R,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Chemical Property:

• Vapor Pressure: 4.49E-10mmHg at 25°C
• Melting Point: 154 - 158 °C
• Boiling Point: 498.5°Cat760mmHg
• Flash Point: 208°C
• PSA: 17.07000
• Density: 0.97g/cm³
• LogP: 8.23300
• XLogP3: 8.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 412.370516150
• Heavy Atom Count: 30
• Complexity: 674

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
• Isomeric SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C