Hemibrevetoxin B
[CAS# 122271-91-4]

Identification

• Name: Hemibrevetoxin B
• Synonyms: Oxepino(3,2-B)Pyrano(2',3':5,6)Pyrano(2,3-F)Oxepin-2-Propanal, 9-((3Z)-3,5-Hexadienyl)Hexadecahydro-4,10-Dihydroxy-5A,10-Dimethyl-Alpha-Methylene-, (2R,4S,4As,5Ar,7As,9R,10S,12Ar,13As,14Ar)-; Oxepino(3,2-B)Pyrano(2',3':5,6)Pyrano(2,3-F)Oxepin-2-Propanal, 9-(3,5-Hexadienyl)Hexadecahydro-4,10-Dihydroxy-5A,10-Dimethyl-Alpha- Methylene-, (2R-(2Alpha,4Alpha,4Abeta,5Abeta,7Abeta,9Alpha(Z),10Beta,12Aalpha,13Aalpha,14Aalpha))-
• Molecular Formula: C₂₈H₄₂O₇
• Molecular Weight: 490.64
• CAS Registry Number: 122271-91-4
• SMILES: [C@@H]34O[C@]2([C@@H](O[C@@H]1CC[C@@]([C@H](O[C@H]1CC2)CC\C=C/C=C)(O)C)C[C@H]3O[C@@H](C[C@@H]4O)CC(=C)C=O)C
• InChI: 1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1
• InChIKey: HINDCSLBLBWIIV-HWFPZXRZSA-N

Properties

• Density: 1.104g/cm³ (Cal.)
• Boiling point: 655.518°C at 760 mmHg (Cal.)
• Flash point: 211.925°C (Cal.)