[(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate
PubChem CID: 11541108
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 944.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBBWIHLDILZQDU-PMWCCKDCSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -4.209 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.82 |
| Compound Name | [(1S,3R,3aS,4S,8S,8aR)-1-acetyloxy-8-benzoyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.076742507692309 |
| Inchi | InChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1 |
| Smiles | CC1=C[C@@H]([C@]2([C@H](C[C@]([C@@H]2[C@H](C1)OC(=O)C3=CC=C(C=C3)O)(C(C)C)O)OC(=O)C)C)OC(=O)C4=CC=CC=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients