methyl (4R,4aR,5R,6R,6aS,7S,10aS,11aS,11bR)-5,6-diacetyloxy-7,10a-dihydroxy-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 162989644
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4R,4aR,5R,6R,6aS,7S,10aS,11aS,11bR)-5,6-diacetyloxy-7,10a-dihydroxy-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JADWJOWVGZPIAY-CDQYCOHNSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.853 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.635 |
| Compound Name | methyl (4R,4aR,5R,6R,6aS,7S,10aS,11aS,11bR)-5,6-diacetyloxy-7,10a-dihydroxy-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1716294000000023 |
| Inchi | InChI=1S/C25H34O10/c1-12(26)33-18-17-14(11-25(31)15(24(17,5)30)10-16(28)35-25)22(3)8-7-9-23(4,21(29)32-6)20(22)19(18)34-13(2)27/h10,14,17-20,30-31H,7-9,11H2,1-6H3/t14-,17-,18+,19-,20+,22+,23+,24+,25-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@]3(C(=CC(=O)O3)[C@@]2(C)O)O)[C@]4(CCC[C@@]([C@@H]4[C@H]1OC(=O)C)(C)C(=O)OC)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