[3-hydroxy-2,5-bis(4-hydroxyphenyl)-4,6-bis[[(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: 14426678
Connections displayed (default: 10).
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| Topological Polar Surface Area | 177.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [3-hydroxy-2,5-bis(4-hydroxyphenyl)-4,6-bis[[(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 | 4.4 |
| Molecular Formula | C36H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBJGPTIZOQPCCV-VDRHHCJKSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.841 |
| Rotatable Bond Count | 14.0 |
| Logd | 5.208 |
| Compound Name | [3-hydroxy-2,5-bis(4-hydroxyphenyl)-4,6-bis[[(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 | 656.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 656.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.049268000000001 |
| Inchi | InChI=1S/C36H32O12/c1-18-25(43-18)12-15-28(39)46-34-32(22-6-10-24(38)11-7-22)36(48-30(41)17-14-27-20(3)45-27)35(47-29(40)16-13-26-19(2)44-26)31(33(34)42)21-4-8-23(37)9-5-21/h4-20,25-27,37-38,42H,1-3H3/b15-12-,16-13-,17-14-/t18-,19-,20-,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H](O1)/C=C\C(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)OC(=O)/C=C\[C@H]4[C@@H](O4)C)C5=CC=C(C=C5)O)OC(=O)/C=C\[C@H]6[C@@H](O6)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients