WTS
Summary
| Name: | Phorbol 12,13-dibutyrate |
| Synonyms: | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate |
| Formula: | C28 H40 O8 |
| Formal charge: | 0 |
| Formula weight: | 504.612 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC4=CC1C(CC(CO)=CC2C1(O)C(C(C3(C2C3(C)C)OC(=O)CCC)OC(CCC)=O)C)(C4=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | BQJRUJTZSGYBEZ-YVQNUNKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@]3(O)[C@H]2C=C(C)C3=O)[C@@H]4C(C)(C)[C@]14OC(=O)CCC |
| SMILES | CACTVS | 3.385 | CCCC(=O)O[CH]1[CH](C)[C]2(O)[CH](C=C(CO)C[C]3(O)[CH]2C=C(C)C3=O)[CH]4C(C)(C)[C]14OC(=O)CCC |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC(=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)CCC)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCC(=O)OC1C(C2(C(C=C(CC3(C2C=C(C3=O)C)O)CO)C4C1(C4(C)C)OC(=O)CCC)O)C |
