Ursa-12-ene-28-oic acid 3-propanedioic acid monoester
[CAS# 143070-05-7]

Identification

• Name: Ursa-12-ene-28-oic acid 3-propanedioic acid monoester
• Synonyms: (1S,2R,4As,6Ar,6As,6Br,10S,12Ar,14Br)-10-(3-Hydroxy-3-Oxo-Propanoyl)Oxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid; (1S,2R,4As,6Ar,6As,6Br,10S,12Ar,14Br)-10-(3-Hydroxy-1,3-Dioxopropoxy)-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid; (1S,2R,4As,6Ar,6As,6Br,10S,12Ar,14Br)-10-(3-Hydroxy-3-Keto-Propanoyl)Oxy-1,2,6A,6B,9,9,12A-Heptamethyl-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid
• Molecular Formula: C₃₃H₅₀O₆
• Molecular Weight: 542.75
• CAS Registry Number: 143070-05-7
• SMILES: [C@@]23([C@@H]([C@@]1(C(C([C@@H](OC(=O)CC(=O)O)CC1)(C)C)CC2)C)CC=C4[C@]3(CC[C@@]5([C@@H]4[C@H]([C@@H](CC5)C)C)C(=O)O)C)C
• InChI: 1S/C33H50O6/c1-19-10-15-33(28(37)38)17-16-31(6)21(27(33)20(19)2)8-9-23-30(5)13-12-24(39-26(36)18-25(34)35)29(3,4)22(30)11-14-32(23,31)7/h8,19-20,22-24,27H,9-18H2,1-7H3,(H,34,35)(H,37,38)/t19-,20+,22?,23-,24+,27-,30+,31-,32-,33+/m1/s1
• InChIKey: BXCDNFMSWNBZGR-USTJOKCASA-N

Properties

• Density: 1.171g/cm³ (Cal.)
• Boiling point: 644.817°C at 760 mmHg (Cal.)
• Flash point: 198.149°C (Cal.)