[(2S,3R,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 163193085
Connections displayed (default: 10).
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| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C38H44O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOQKSXLHMPCRQI-MGWHGNDWSA-N |
| Fcsp3 | 0.4473684210526316 |
| Logs | -3.274 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.05 |
| Compound Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-6-[(2S,3S,4R,5R)-4-acetyloxy-5-(acetyloxymethyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 820.243 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 820.243 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 820.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.161953448275864 |
| Inchi | InChI=1S/C38H44O20/c1-19(40)51-17-29-34(53-20(2)41)36(56-31(46)13-9-23-7-11-25(44)27(15-23)50-5)38(18-39,57-29)58-37-33(48)35(54-21(3)42)32(47)28(55-37)16-52-30(45)12-8-22-6-10-24(43)26(14-22)49-4/h6-15,28-29,32-37,39,43-44,47-48H,16-18H2,1-5H3/b12-8+,13-9+/t28-,29+,32+,33+,34+,35-,36-,37+,38-/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)C)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Source_db:cmaup_ingredients