(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl acetate
[CAS 70470-59-6]

Identification

• Name: (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9a-Trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl acetate
• Synonyms: Phorbol 12-acetate; Phorbol 12-monoacetate,4β; AIDS159677
• Molecular Formula: C₂₂H₃₀O₇
• Molecular Weight: 406.47
• CAS Registry Number: 70470-59-6
• SMILES: O=C(O[C@H]2[C@]4(O)[C@H]([C@@H]1/C=C(/CO)C[C@]3(O)C(=O)\C(=C/[C@H]3[C@@]1(O)[C@@H]2C)C)C4(C)C)C
• InChI: 1S/C22H30O7/c1-10-6-15-20(26,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,28)18(29-12(3)24)11(2)21(14,15)27/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
• InChIKey: NVKVYBPQQUTLSY-RPCQODIISA-N

Properties

• Density: 1.378g/cm³ (Cal.)
• Boiling point: 576.333°C at 760 mmHg (Cal.)
• Flash point: 197.801°C (Cal.)