12-Deoxy-16-Hydroxyphorbol-4'-(12',14'-Butadienyl)-6'-(16',18',20'-Nonatrienyl)-Bicyclo(3.1.0)Hexane-(13-O)-2'-(Carboxylate)-(16-O)-3'-(8'-Butenoic-10')Ate
[CAS# 117855-87-5]

Identification

• Name: 12-Deoxy-16-Hydroxyphorbol-4'-(12',14'-Butadienyl)-6'-(16',18',20'-Nonatrienyl)-Bicyclo(3.1.0)Hexane-(13-O)-2'-(Carboxylate)-(16-O)-3'-(8'-Butenoic-10')Ate
• Synonyms: 12-Deoxy-16-Hydroxyphorbol-4'-(12',14'-Butadienyl)-6'-(16',18',20'-Nonatrienyl)-Bicyclo(3.1.0)Hexane-(13-O)-2'-(Carboxylate)-(16-O)-3'-(8'-Butenoic-10')Ate; Ccris 3066
• Molecular Formula: C₄₄H₅₄O₈
• Molecular Weight: 710.91
• CAS Registry Number: 117855-87-5
• SMILES: [C@H]15[C@@]2(OC(=O)C\C=C\C4C(C(OC[C@]12C)=O)C3C(C3\C=C\C=C\C=C\CCC)C4\C=C/C=C)C[C@H]([C@@]6(O)[C@H]5C=C(C[C@@]7(O)C6C=C(C7=O)C)CO)C
• InChI: 1S/C44H54O8/c1-6-8-10-11-12-13-14-17-31-35-29(16-9-7-2)30-18-15-19-34(46)52-43-22-27(4)44(50)32(38(43)41(43,5)25-51-40(48)37(30)36(31)35)21-28(24-45)23-42(49)33(44)20-26(3)39(42)47/h7,9-18,20-21,27,29-33,35-38,45,49-50H,2,6,8,19,22-25H2,1,3-5H3/b11-10+,13-12+,16-9-,17-14+,18-15+/t27-,29?,30?,31?,32+,33?,35?,36?,37?,38-,41-,42-,43+,44-/m1/s1
• InChIKey: RTRLXYBQXKHELY-MNPGUSKJSA-N