[(1R,3S,3aR,4S,8S,8aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] benzoate
PubChem CID: 11518931
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3S,3aR,4S,8S,8aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C29H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEVCNFNUZYJNNU-FQIPTQIUSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.904 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.035 |
| Compound Name | [(1R,3S,3aR,4S,8S,8aS)-3-acetyloxy-1-hydroxy-3a,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.673752533333333 |
| Inchi | InChI=1S/C29H38O7/c1-8-19(5)26(31)35-22-14-18(4)15-23(36-27(32)21-12-10-9-11-13-21)28(7)24(34-20(6)30)16-29(33,17(2)3)25(22)28/h8-13,15,17,22-25,33H,14,16H2,1-7H3/b19-8-/t22-,23-,24-,25+,28-,29+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC(=C[C@@H]([C@@]2([C@@H]1[C@@](C[C@@H]2OC(=O)C)(C(C)C)O)C)OC(=O)C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients