methyl (4R,4aR,5R,6R,6aS,7S,11aS,11bR)-5,6-diacetyloxy-7-hydroxy-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
PubChem CID: 162922817
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (4R,4aR,5R,6R,6aS,7S,11aS,11bR)-5,6-diacetyloxy-7-hydroxy-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PAOFCVFJMGGVOH-VCBAJBJZSA-N |
| Fcsp3 | 0.72 |
| Logs | -4.054 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.44 |
| Compound Name | methyl (4R,4aR,5R,6R,6aS,7S,11aS,11bR)-5,6-diacetyloxy-7-hydroxy-4,7,11b-trimethyl-2,3,4a,5,6,6a,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.276063012121215 |
| Inchi | InChI=1S/C25H34O8/c1-13(26)32-19-18-16(12-17-15(8-11-31-17)25(18,5)29)23(3)9-7-10-24(4,22(28)30-6)21(23)20(19)33-14(2)27/h8,11,16,18-21,29H,7,9-10,12H2,1-6H3/t16-,18-,19+,20-,21+,23+,24+,25+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@@]2(C)O)C=CO3)[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