(1S,3R,4R,5R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid
PubChem CID: 163006025
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| Topological Polar Surface Area | 275.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3R,4R,5R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C31H32O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEKYZOSRHNMGCR-BKIHBCDOSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -1.84 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.589 |
| Compound Name | (1S,3R,4R,5R)-3-[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 660.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.8150391702127684 |
| Inchi | InChI=1S/C31H32O16/c1-30(43,14-24(36)37)15-27(40)46-23-13-31(44,29(41)42)12-22(45-25(38)8-4-16-2-6-18(32)20(34)10-16)28(23)47-26(39)9-5-17-3-7-19(33)21(35)11-17/h2-11,22-23,28,32-35,43-44H,12-15H2,1H3,(H,36,37)(H,41,42)/b8-4+,9-5+/t22-,23-,28+,30-,31-/m1/s1 |
| Smiles | C[C@@](CC(=O)O)(CC(=O)O[C@@H]1C[C@](C[C@H]([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients