[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101414917
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C31H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMQSKEKZBYHALN-VUFRXCLUSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -2.48 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.059 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.97353677021277 |
| Inchi | InChI=1S/C31H36O16/c1-42-20-12-17(4-9-19(20)35)6-11-24(37)45-29-26(39)21(13-32)46-31(29,15-33)47-30-28(41)27(40)25(38)22(44-30)14-43-23(36)10-5-16-2-7-18(34)8-3-16/h2-12,21-22,25-30,32-35,38-41H,13-15H2,1H3/b10-5+,11-6+/t21-,22-,25-,26-,27+,28-,29+,30-,31+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients