(3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid
PubChem CID: 10628649
Connections displayed (default: 10).
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| Topological Polar Surface Area | 306.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C31H42O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APFZZFOFVLPZOR-NRKNPAPVSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.135 |
| Rotatable Bond Count | 17.0 |
| Logd | 3.158 |
| Compound Name | (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8071796000000042 |
| Inchi | InChI=1S/C31H42O19/c1-14(33)47-19-10-31(44,9-17(35)23(19)39)29(43)50-30(2,11-21(36)37)12-22(38)46-6-4-5-15-7-16(34)27(18(8-15)45-3)49-28-26(42)25(41)24(40)20(13-32)48-28/h4-5,7-8,17,19-20,23-26,28,32,34-35,39-42,44H,6,9-13H2,1-3H3,(H,36,37)/b5-4+/t17-,19-,20-,23-,24-,25+,26-,28+,30+,31+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@](C[C@H]([C@H]1O)O)(C(=O)O[C@@](C)(CC(=O)O)CC(=O)OC/C=C/C2=CC(=C(C(=C2)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycosmis Stenocarpa (Plant) Rel Props:Source_db:cmaup_ingredients