[(3R,4S,4aS,8aS)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID: 102484307
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3R,4S,4aS,8aS)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSKDLJICCOWTFY-IZPKQZKSSA-N |
| Fcsp3 | 0.84 |
| Logs | -5.209 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.079 |
| Compound Name | [(3R,4S,4aS,8aS)-1-acetyloxy-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4,4a,8,8-pentamethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 422.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.554657200000001 |
| Inchi | InChI=1S/C25H42O5/c1-10-23(7,28)14-15-24(8)16(2)19(29-17(3)26)20(30-18(4)27)21-22(5,6)12-11-13-25(21,24)9/h10,16,19-21,28H,1,11-15H2,2-9H3/t16-,19?,20?,21-,23-,24-,25-/m0/s1 |
| Smiles | C[C@H]1C(C([C@@H]2[C@@]([C@@]1(C)CC[C@](C)(C=C)O)(CCCC2(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients