(2S,3R,4S,5S,6R)-2-[[(2R,4S)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21636256
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| Topological Polar Surface Area | 237.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,4S)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C30H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZHCAAJIMBUYAS-KXKATYLASA-N |
| Fcsp3 | 0.6 |
| Logs | -5.461 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.822 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,4S)-4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 640.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9016703333333362 |
| Inchi | InChI=1S/C30H40O15/c1-11-26(44-29-24(38)22(36)20(34)17(9-31)42-29)12(2)28(45-30-25(39)23(37)21(35)18(10-32)43-30)19-15(33)8-16(41-27(11)19)13-4-6-14(40-3)7-5-13/h4-7,15-18,20-25,29-39H,8-10H2,1-3H3/t15-,16+,17+,18+,20+,21+,22-,23-,24+,25+,29-,30-/m0/s1 |
| Smiles | CC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](C[C@@H](O2)C5=CC=C(C=C5)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Stevensonii (Plant) Rel Props:Source_db:cmaup_ingredients