dimethyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,7-dicarboxylate
PubChem CID: 145973143
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| Compound Synonyms | CHEMBL4176282 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | dimethyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,7-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJOJYRWNKXWMPH-VJLQZGIISA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.765 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.307 |
| Compound Name | dimethyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,7-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.135899400000001 |
| Inchi | InChI=1S/C24H32O8/c1-12(25)32-19-17-14(11-15-13(7-10-31-15)16(17)21(27)29-4)23(2)8-6-9-24(3,22(28)30-5)20(23)18(19)26/h7,10,14,16-20,26H,6,8-9,11H2,1-5H3/t14-,16+,17+,18-,19+,20+,23+,24+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@]4(CCC[C@@]([C@@H]4[C@H]1O)(C)C(=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients