methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
PubChem CID: 11583788
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URAXMDRNBWMLGC-DKRRIRPNSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.821 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.908 |
| Compound Name | methyl (1S,4aR,5S,6R,6aR,7S,11aS,11bS)-1,6-diacetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.773459129411766 |
| Inchi | InChI=1S/C25H34O9/c1-12(26)33-17-7-9-23(3,4)25(30)21(28)20(34-13(2)27)19-15(24(17,25)5)11-16-14(8-10-32-16)18(19)22(29)31-6/h8,10,15,17-21,28,30H,7,9,11H2,1-6H3/t15-,17-,18+,19+,20+,21-,24-,25+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@H]([C@@H]3[C@H]([C@@H]2O)OC(=O)C)C(=O)OC)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients