(2aS,3R,5aR,7aS,7bR,11aS,12aR,13aS,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho[2',1':4,5]indeno[1,7a-c]furan-8(11H)-one
[CAS# 57423-73-1]

Identification

• Name: (2aS,3R,5aR,7aS,7bR,11aS,12aR,13aS,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-5-hydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho[2',1':4,5]indeno[1,7a-c]furan-8(11H)-one
• Synonyms: withaphysalin B
• Molecular Formula: C₂₈H₃₆O₆
• Molecular Weight: 468.58
• CAS Registry Number: 57423-73-1
• SMILES: CC=1C[C@@H](OC(=O)C=1C)[C@]5(C)OC(O)[C@]76CC[C@H]2[C@@H](C[C@H]4O[C@]43C\C=C/C(=O)[C@]23C)[C@@H]7CC[C@H]56
• InChI: 1S/C28H36O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22,24,31H,7-13H2,1-4H3/t16-,17+,18+,19-,21-,22-,24?,25+,26-,27-,28-/m1/s1
• InChIKey: MXOCXQXKLBHAGC-AWZDPCJNSA-N

Properties

• Density: 1.313g/cm³ (Cal.)
• Boiling point: 665.896°C at 760 mmHg (Cal.)
• Flash point: 223.224°C (Cal.)