[(2R,3S,4S,5R,6R)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 4-(4-hydroxy-3-methoxyphenyl)but-3-enoate
PubChem CID: 162853961
Connections displayed (default: 10).
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| Topological Polar Surface Area | 223.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 4-(4-hydroxy-3-methoxyphenyl)but-3-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C32H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOEJZUNTMYNYNO-XUJNCSPOSA-N |
| Fcsp3 | 0.53125 |
| Logs | -3.161 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.121 |
| Compound Name | [(2R,3S,4S,5R,6R)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 4-(4-hydroxy-3-methoxyphenyl)but-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 666.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.427308770212769 |
| Inchi | InChI=1S/C32H42O15/c1-16-25(37)26(38)27(39)31(44-16)47-30-28(40)29(46-24(36)6-4-5-17-7-9-19(34)21(13-17)41-2)23(15-33)45-32(30)43-12-11-18-8-10-20(35)22(14-18)42-3/h4-5,7-10,13-14,16,23,25-35,37-40H,6,11-12,15H2,1-3H3/t16-,23+,25-,26+,27+,28-,29+,30+,31-,32+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3)O)OC)CO)OC(=O)CC=CC4=CC(=C(C=C4)O)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dregea Volubilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vigna Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients