(E)-3-[(9R,10R)-9-hydroxy-10-(hydroxymethyl)-3,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydrophenanthren-2-yl]prop-2-enal
PubChem CID: 163187049
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-3-[(9R,10R)-9-hydroxy-10-(hydroxymethyl)-3,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydrophenanthren-2-yl]prop-2-enal |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C26H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYOIXTXQSJPJMG-LBHUKDJMSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.137 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.213 |
| Compound Name | (E)-3-[(9R,10R)-9-hydroxy-10-(hydroxymethyl)-3,7-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dihydrophenanthren-2-yl]prop-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8045930000000014 |
| Inchi | InChI=1S/C26H30O11/c1-34-13-5-6-14-16(9-13)20(30)17(10-28)15-8-12(4-3-7-27)24(35-2)25(19(14)15)37-26-23(33)22(32)21(31)18(11-29)36-26/h3-9,17-18,20-23,26,28-33H,10-11H2,1-2H3/b4-3+/t17-,18+,20-,21+,22-,23+,26-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C(C=C(C(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/C=O)[C@@H]([C@H]2O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thladiantha Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients