[(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-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101414916
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| Topological Polar Surface Area | 272.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| 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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | True |
| Molecular Formula | C31H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUFMIBZPIZJDBO-USYZRUAHSA-N |
| Fcsp3 | 0.4193548387096774 |
| Rotatable Bond Count | 14.0 |
| 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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.195 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 680.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 680.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.8419944000000044 |
| Inchi | InChI=1S/C31H36O17/c1-43-20-11-16(3-7-18(20)35)5-9-24(38)46-29-26(40)21(12-32)47-31(29,14-33)48-30-28(42)27(41)25(39)22(45-30)13-44-23(37)8-4-15-2-6-17(34)19(36)10-15/h2-11,21-22,25-30,32-36,39-42H,12-14H2,1H3/b8-4+,9-5+/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)O)CO)O)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients