(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-1-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]peroxycyclohexane-1-carboxylic acid
PubChem CID: 162843573
Connections displayed (default: 10).
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| Topological Polar Surface Area | 265.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-1-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]peroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C35H32O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEUYNVKXRAIIFU-IIPWQSMVSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.113 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.199 |
| Compound Name | (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-1-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]peroxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.164 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 724.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.977273046153849 |
| Inchi | InChI=1S/C35H32O17/c1-47-27-16-21(4-10-24(27)38)7-13-32(43)51-52-33-28(48-30(41)11-5-19-2-8-22(36)25(39)14-19)17-35(46,34(44)45)18-29(33)49-50-31(42)12-6-20-3-9-23(37)26(40)15-20/h2-16,28-29,33,36-40,46H,17-18H2,1H3,(H,44,45)/b11-5+,12-6+,13-7+/t28-,29-,33+,35-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OO[C@@H]2[C@H](C[C@](C[C@@H]2OOC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients