(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
PubChem CID: 11972404
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| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C30H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWGCLAPQWQQBET-KFUISGQDSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -2.695 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.144 |
| Compound Name | (2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 638.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1537711333333376 |
| Inchi | InChI=1S/C30H38O15/c1-11-20(33)19-15(32)8-16(13-4-6-14(40-3)7-5-13)42-28(19)12(2)27(11)45-30-26(39)24(37)22(35)18(44-30)10-41-29-25(38)23(36)21(34)17(9-31)43-29/h4-7,16-18,21-26,29-31,33-39H,8-10H2,1-3H3/t16-,17+,18+,21+,22+,23-,24-,25+,26+,29+,30-/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@H]([C@@H]([C@H](O4)CO)O)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