1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate
PubChem CID: 102317281
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C23H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLGNIMSESLPIFG-FGTNPHPSSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -1.539 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.005 |
| Compound Name | 1-O-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] 5-O-methyl (3S)-3-hydroxy-3-methylpentanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.6965085333333343 |
| Inchi | InChI=1S/C23H32O13/c1-23(31,9-16(26)33-3)10-17(27)34-6-4-5-12-7-13(25)21(14(8-12)32-2)36-22-20(30)19(29)18(28)15(11-24)35-22/h4-5,7-8,15,18-20,22,24-25,28-31H,6,9-11H2,1-3H3/b5-4+/t15-,18-,19+,20-,22+,23+/m1/s1 |
| Smiles | C[C@](CC(=O)OC)(CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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