5-[(2R,6R)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-4-methoxycarbonylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 11693219
Connections displayed (default: 10).
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| Topological Polar Surface Area | 264.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 5-[(2R,6R)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-4-methoxycarbonylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C32H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DARYRELQFBVEME-OMYFTWPMSA-N |
| Fcsp3 | 0.34375 |
| Logs | -2.342 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.343 |
| Compound Name | 5-[(2R,6R)-2,6-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4-hydroxy-4-methoxycarbonylcyclohexyl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 674.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.046169600000001 |
| Inchi | InChI=1S/C32H34O16/c1-31(43,15-25(37)38)16-28(41)48-29-23(46-26(39)9-5-17-3-7-19(33)21(35)11-17)13-32(44,30(42)45-2)14-24(29)47-27(40)10-6-18-4-8-20(34)22(36)12-18/h3-12,23-24,29,33-36,43-44H,13-16H2,1-2H3,(H,37,38)/b9-5+,10-6+/t23-,24-,29?,31?,32?/m1/s1 |
| Smiles | CC(O)(CC(=O)OC1[C@@H](CC(C[C@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)(O)C(=O)OC)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CC(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients