Regelindiol A
[CAS# 121880-08-8]

Identification

• Name: Regelindiol A
• Synonyms: (1R,2R,4S,4Ar,6Ar,6As,6Br,10S,12Ar,14Br)-4,10-Dihydroxy-1,4A,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-2-Carboxylic Acid Methyl Ester; Methyl 3,22-Dihydroxyurs-12-Ene-30-Oate; Urs-12-En-30-Oic Acid, 3,22-Dihydroxy-, Methyl Ester, (3Beta,22Alpha)-
• Molecular Formula: C₃₁H₅₀O₄
• Molecular Weight: 486.73
• CAS Registry Number: 121880-08-8
• SMILES: [C@@]13([C@]4(C(=CC[C@@H]1[C@@]2(C(C([C@@H](O)CC2)(C)C)CC3)C)[C@@H]5[C@@](CC4)([C@@H](O)C[C@H]([C@@H]5C)C(OC)=O)C)C)C
• InChI: 1S/C31H50O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-25,32-33H,10-17H2,1-8H3/t18-,19+,21?,22+,23-,24-,25+,28-,29-,30+,31+/m0/s1
• InChIKey: PQBJUPQYHXRZJY-XCAOBBIWSA-N

Properties

• Density: 1.11g/cm³ (Cal.)
• Boiling point: 558.718°C at 760 mmHg (Cal.)
• Flash point: 169.899°C (Cal.)