[2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate
PubChem CID: 14426680
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C42H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGWRAUIBLVGBPO-ZELSZZEMSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.67 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.047 |
| Compound Name | [2,5-bis(4-hydroxyphenyl)-3,4,6-tris[[(Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoyl]oxy]phenyl] (Z)-3-[(2S,3S)-3-methyloxiran-2-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 766.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -6.711819542857144 |
| Inchi | InChI=1S/C42H38O14/c1-21-29(49-21)13-17-33(45)53-39-37(25-5-9-27(43)10-6-25)41(55-35(47)19-15-31-23(3)51-31)42(56-36(48)20-16-32-24(4)52-32)38(26-7-11-28(44)12-8-26)40(39)54-34(46)18-14-30-22(2)50-30/h5-24,29-32,43-44H,1-4H3/b17-13-,18-14-,19-15-,20-16-/t21-,22-,23-,24-,29-,30-,31-,32-/m0/s1 |
| Smiles | C[C@@H]1O[C@H]1/C=C\C(=O)OC2=C(C(=C(C(=C2OC(=O)/C=C\[C@@H]3O[C@H]3C)C4=CC=C(C=C4)O)OC(=O)/C=C\[C@@H]5O[C@H]5C)OC(=O)/C=C\[C@@H]6O[C@H]6C)C7=CC=C(C=C7)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients