Nortrilobolide
PubChem CID: 10097774
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nortrilobolide, 136051-63-3, (-)-Nortrilobolide, [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-8-yl ester, (3S-(3alpha,3abeta,4alpha,6beta,6abeta,8alpha(Z),9balpha))-, ((3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno(4,5-b)furan-8-yl) (Z)-2-methylbut-2-enoate, SCHEMBL17380888 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,3aR,4S,6S,6aS,8R,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEJWYRUDUWBNIB-YQMCDBNQSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -3.76 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.935 |
| Compound Name | Nortrilobolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0164968000000014 |
| Inchi | InChI=1S/C26H36O10/c1-8-10-19(28)34-18-12-24(6,36-15(5)27)16-11-17(33-22(29)13(3)9-2)14(4)20(16)21-26(18,32)25(7,31)23(30)35-21/h9,16-18,21,31-32H,8,10-12H2,1-7H3/b13-9-/t16-,17+,18-,21-,24-,25+,26+/m0/s1 |
| Smiles | CCCC(=O)O[C@H]1C[C@]([C@H]2C[C@H](C(=C2[C@H]3[C@]1([C@](C(=O)O3)(C)O)O)C)OC(=O)/C(=C\C)/C)(C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thapsia Garganica (Plant) Rel Props:Source_db:cmaup_ingredients