[(3S,3aR,4R,6S,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
PubChem CID: 24867540
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NCGC00094500-01 |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,3aR,4R,6S,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C34H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXFPJGBNCFXKPI-NQUWGWRKSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -4.35 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.533 |
| Compound Name | [(3S,3aR,4R,6S,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.001824400000002 |
| Inchi | InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26?,27+,28+,29+,32+,33-,34-/m1/s1 |
| Smiles | CCCCCCCC(=O)O[C@@H]1[C@H](C(=C2C1[C@@](C[C@H]([C@]3([C@H]2OC(=O)[C@@]3(C)O)O)OC(=O)CCC)(C)OC(=O)C)C)OC(=O)/C(=C\C)/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