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2,4,6,8-Tetradecatetraenoicacid,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester (9CI) (64604-09-7)

Identification
Name:2,4,6,8-Tetradecatetraenoicacid,(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester (9CI)
Synonyms:2,4,6,8-Tetradecatetraenoicacid,9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-ylester, [1aR-(1aa,1bb,4ab,7aa,7ba,8a,9b,9aa)]-;1H-Cyclopropa[3,4]benz[1,2-e]azulene, 2,4,6,8-tetradecatetraenoic acid deriv.;Euphorbia factor Ti8; Ti 8
CAS:64604-09-7
Molecular Formula: C36H48 O8
Molecular Weight: 608.84
InChI: InChI=1S/C36H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h11-20,24,27-28,30,32,37,41-42H,7-10,21-22H2,1-6H3/b12-11+,14-13+,16-15+,18-17+/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
Molecular Structure: (C36H48O8) 2,4,6,8-Tetradecatetraenoicacid,9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3...
Properties
Specification:

Descriptors Computed from Structure about 12-O-Tetradeca-2-Cis-4-Trans,6,8-Tetra-Enoylphorbol-13-Acetate(CAS NO.64604-09-7) is:
Canonical SMILES: CCCCCC=CC=CC=CC=CC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)C)O)C
Isomeric SMILES: CCCCC/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=O)C)O)C
InChI: InChI=1S/C36H48O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h11-20,24,27-28,30,32,37,41-42H,7-10,21-22H2,1-6H3/b12-11+,14-13+,16-15+,18-17+/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1
InChIKey: YVKMFDXQIBCBHY-CEWIBAEJSA-N

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