(2S)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one
PubChem CID: 162892127
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C29H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBEVOVWWSQLCJK-BIGCTSOHSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -3.433 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.466 |
| Compound Name | (2S)-7-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2098882279069807 |
| Inchi | InChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18-,21-,22+,23-,26-,27+,28-,29-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO[C@@H]4[C@@H]([C@@](CO4)(CO)O)O)O)O)O)C)O[C@@H](CC2=O)C5=CC=C(C=C5)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients