2''',5'''-Diepisilvestrol
PubChem CID: 11607102
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| Compound Synonyms | 2''',5'''-diepisilvestrol, CHEBI:70456, CHEMBL1651031, Q27138793, methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-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-carboxylate |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-6-[[(2S,3S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-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-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C34H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVKXFVCXBFGBCD-CABMIHONSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -4.383 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.436 |
| Compound Name | 2''',5'''-Diepisilvestrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4895272553191505 |
| Inchi | InChI=1S/C34H38O13/c1-40-20-12-10-19(11-13-20)34-27(18-8-6-5-7-9-18)26(30(38)42-3)29(37)33(34,39)28-23(41-2)14-21(15-24(28)47-34)45-32-31(43-4)44-17-25(46-32)22(36)16-35/h5-15,22,25-27,29,31-32,35-37,39H,16-17H2,1-4H3/t22-,25+,26+,27+,29+,31-,32+,33-,34-/m0/s1 |
| Smiles | CO[C@@H]1[C@@H](O[C@H](CO1)[C@H](CO)O)OC2=CC3=C(C(=C2)OC)[C@@]4([C@@H]([C@@H]([C@H]([C@@]4(O3)C5=CC=C(C=C5)OC)C6=CC=CC=C6)C(=O)OC)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all