[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 162907372
Connections displayed (default: 10).
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| Topological Polar Surface Area | 419.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Molecular Formula | C44H58O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJBAXOQGAMJFTL-FQGZMJKXSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -1.9 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.709 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2-[[(2R,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1018.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1018.32 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1018.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.168780622535216 |
| Inchi | InChI=1S/C44H58O27/c1-61-24-11-20(3-7-22(24)49)5-9-30(51)63-16-29-32(53)36(57)37(58)41(66-29)71-44(39(60)34(55)27(14-46)70-44)19-65-43(38(59)33(54)26(13-45)69-43)18-64-42(17-48)40(35(56)28(15-47)68-42)67-31(52)10-6-21-4-8-23(50)25(12-21)62-2/h3-12,26-29,32-41,45-50,53-60H,13-19H2,1-2H3/b9-5+,10-6+/t26-,27-,28-,29-,32-,33-,34-,35-,36+,37-,38+,39+,40+,41-,42-,43-,44+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients