9-Dehydrohecogenin
[CAS# 3514-26-9]

Identification

• Name: 9-Dehydrohecogenin
• Synonyms: Spirost-9(11)-En-12-One, 3-Hydroxy-, (3Beta,5Alpha,25R)-
• Molecular Formula: C₂₇H₄₀O₄
• Molecular Weight: 428.61
• CAS Registry Number: 3514-26-9
• SMILES: [C@]34([C@@H]2[C@@H](OC1(OC[C@@H](CC1)C)[C@H]2C)C[C@H]3[C@H]5C(=CC4=O)[C@@]6([C@@H](CC5)C[C@@H](O)CC6)C)C
• InChI: 1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h13,15-19,21-22,24,28H,5-12,14H2,1-4H3/t15-,16+,17+,18+,19-,21+,22+,24+,25+,26-,27?/m1/s1
• InChIKey: YLZUMNXGXFXZNQ-BFNYJZFJSA-N

Properties

• Density: 1.178g/cm³ (Cal.)
• Boiling point: 565.547°C at 760 mmHg (Cal.)
• Flash point: 185.37°C (Cal.)