[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (2S)-2-methylbutanoate
PubChem CID: 163011222
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (2S)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C29H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCXFPVCKNREVLL-NVNBIAOBSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -3.305 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.62 |
| Compound Name | [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (2S)-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.194894400000003 |
| Inchi | InChI=1S/C29H38O11/c1-3-16(2)28(37)40-27-26(36)25(35)15-38-29(27)39-20(9-5-18-7-11-22(32)24(34)13-18)14-19(30)8-4-17-6-10-21(31)23(33)12-17/h6-7,10-13,16,20,25-27,29,31-36H,3-5,8-9,14-15H2,1-2H3/t16-,20-,25+,26-,27+,29-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients