Regelin D
[CAS# 121880-07-7]

Identification

• Name: Regelin D
• Synonyms: (2R,4S,4Ar,6Ar,6As,6Br,12Ar,14Br)-4-Hydroxy-2,4A,6A,6B,9,9,12A-Heptamethyl-10-Oxo-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-2-Carboxylic Acid Methyl Ester; (2R,4S,4Ar,6Ar,6As,6Br,12Ar,14Br)-4-Hydroxy-10-Keto-2,4A,6A,6B,9,9,12A-Heptamethyl-3,4,5,6,6A,7,8,8A,11,12,13,14B-Dodecahydro-1H-Picene-2-Carboxylic Acid Methyl Ester; Methyl 3-Oxo-22-Hydroxyolean-12-Ene-29-Oate
• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.72
• CAS Registry Number: 121880-07-7
• SMILES: [C@@]13([C@]4(C(=CC[C@@H]1[C@@]2(C(C(C(=O)CC2)(C)C)CC3)C)[C@@H]5[C@@](CC4)([C@@H](O)C[C@@](C5)(C(OC)=O)C)C)C)C
• InChI: 1S/C31H48O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-22,24,33H,10-18H2,1-8H3/t20-,21?,22-,24+,27-,28-,29+,30-,31-/m1/s1
• InChIKey: GSCDCVRGFONNJZ-RSWZQJPJSA-N

Properties

• Density: 1.11g/cm³ (Cal.)
• Boiling point: 553.587°C at 760 mmHg (Cal.)
• Flash point: 168.61°C (Cal.)