4-O-[[4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S)-butan-2-yl]-2-hydroxybutanedioate
PubChem CID: 162914676
Connections displayed (default: 10).
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 4-O-[[4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S)-butan-2-yl]-2-hydroxybutanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C35H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SITFCALXASVWRP-CMWYEXDCSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.328 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.574 |
| Compound Name | 4-O-[[4-[(2S,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl] 1-O-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S)-butan-2-yl]-2-hydroxybutanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 724.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.719486247058827 |
| Inchi | InChI=1S/C35H48O16/c1-4-18(3)35(45,34(44)47-17-20-8-12-22(13-9-20)49-33-31(43)29(41)27(39)24(15-36)51-33)14-25(37)46-16-19-6-10-21(11-7-19)48-32-30(42)28(40)26(38)23(5-2)50-32/h6-13,18,23-24,26-33,36,38-43,45H,4-5,14-17H2,1-3H3/t18-,23+,24+,26+,27+,28-,29-,30+,31+,32+,33+,35-/m0/s1 |
| Smiles | CC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)COC(=O)C[C@]([C@@H](C)CC)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients