[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] propanoate
PubChem CID: 24770856
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL19901297 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSUKMHXCYNYYGR-MWNABNNZSA-N |
| Fcsp3 | 0.625 |
| Logs | -6.843 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.42 |
| Compound Name | [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-2,2,4-trimethyl-7-oxo-3H-oxepin-4-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.99719963809524 |
| Inchi | InChI=1S/C32H40O10/c1-9-23(34)40-28-27(39-18(3)33)26(30(6)12-10-24(35)42-29(4,5)21(30)15-25(36)37-8)17(2)32-22(41-32)14-20(31(28,32)7)19-11-13-38-16-19/h10-13,16,20-22,26-28H,2,9,14-15H2,1,3-8H3/t20-,21-,22+,26+,27+,28-,30-,31+,32+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=COC=C4)C)[C@]5(C=CC(=O)OC([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Cernua (Plant) Rel Props:Source_db:cmaup_ingredients