(1R,2R,3S,3aR,8bS)-6-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
PubChem CID: 155530754
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| Compound Synonyms | CHEMBL4464984 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3S,3aR,8bS)-6-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C32H35NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKASMQLWVJIOCH-LTDRMUKUSA-N |
| Fcsp3 | 0.40625 |
| Logs | -3.631 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.268 |
| Compound Name | (1R,2R,3S,3aR,8bS)-6-[[(2S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-1,4-dioxan-2-yl]oxy]-1,8b-dihydroxy-8-methoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 625.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 625.216 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 625.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.968987400000002 |
| Inchi | InChI=1S/C32H35NO12/c1-40-18-10-8-17(9-11-18)32-25(16-6-4-3-5-7-16)24(28(33)37)27(36)31(32,39)26-21(41-2)12-19(13-22(26)45-32)43-30-29(38)42-15-23(44-30)20(35)14-34/h3-13,20,23-25,27,29-30,34-36,38-39H,14-15H2,1-2H3,(H2,33,37)/t20-,23+,24+,25+,27+,29?,30+,31-,32-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)O[C@H]5C(OC[C@@H](O5)[C@H](CO)O)O)O)O)C(=O)N)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients