[(4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-7-formyl-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate
PubChem CID: 162934748
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| Topological Polar Surface Area | 82.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-7-formyl-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKJKBBJUKMCREH-ULIHFOIUSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.418 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.522 |
| Compound Name | [(4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-7-formyl-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.855420133333334 |
| Inchi | InChI=1S/C24H32O6/c1-13(26)29-20-19-16(12-25)15-7-10-28-18(15)11-17(19)24(5)9-6-8-23(3,4)22(24)21(20)30-14(2)27/h7,10,12,16-17,19-22H,6,8-9,11H2,1-5H3/t16-,17+,19-,20-,21+,22-,24-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2[C@H](CC3=C([C@H]2C=O)C=CO3)[C@]4(CCCC([C@H]4[C@H]1OC(=O)C)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Mutabilis (Plant) Rel Props:Source_db:cmaup_ingredients