12-O-Tigloylphorbol-13-(2-methylbutyrate)
PubChem CID: 6451046
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| Compound Synonyms | 12-O-Tigloylphorbol-13-(2-methylbutyrate), 250268-57-6, 2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (2E)-(, [(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate, [dihydroxy-(hydroxymethyl)-tetramethyl-[(Z)-2-methylbut-2-enoyl]oxy-oxo-[?]yl] 2-methylbutanoate, 2-Butenoic acid, 2-methyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-9a-(2-methyl-1-oxobutoxy)-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, (2E)- ( |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,6R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(Z)-2-methylbut-2-enoyl]oxy-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C30H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKFIXMYXISUTAF-XGISRZLOSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.442 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.28 |
| Compound Name | 12-O-Tigloylphorbol-13-(2-methylbutyrate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4290796000000014 |
| Inchi | InChI=1S/C30H42O8/c1-9-15(3)25(33)37-24-18(6)29(36)20(22-27(7,8)30(22,24)38-26(34)16(4)10-2)12-19(14-31)13-28(35)21(29)11-17(5)23(28)32/h9,11-12,16,18,20-22,24,31,35-36H,10,13-14H2,1-8H3/b15-9-/t16?,18-,20?,21?,22?,24-,28-,29-,30-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)/C(=C\C)/C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients