Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester
PubChem CID: 500522
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL1893793, CHEMBL2375783, [acetoxy-dihydroxy-(hydroxymethyl)-tetramethyl-oxo-[?]yl] dodecanoate, Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-14-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSBLORXWXFKGFT-WVMKKHFXSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.71 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.031 |
| Compound Name | Dodecanoic acid, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9-(acetyloxy)-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 588.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9402484000000015 |
| Inchi | InChI=1S/C34H52O8/c1-7-8-9-10-11-12-13-14-15-16-27(37)42-34-28(31(34,5)6)25-18-24(20-35)19-32(39)26(17-21(2)29(32)38)33(25,40)22(3)30(34)41-23(4)36/h17-18,22,25-26,28,30,35,39-40H,7-16,19-20H2,1-6H3/t22-,25+,26-,28-,30-,32-,33-,34-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C)C)O)C=C(C4=O)C)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients