[4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate
PubChem CID: 5318594
Connections displayed (default: 10).
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| Topological Polar Surface Area | 319.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C40H44O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCQHAARAQYTSDQ-ZSHFQGLNSA-N |
| Fcsp3 | 0.475 |
| Logs | -4.031 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.119 |
| Compound Name | [4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aS)-4-ethenyl-8-oxo-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-5-[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 876.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 876.232 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 876.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.223299806451617 |
| Inchi | InChI=1S/C40H44O22/c1-4-18-19-11-12-53-35(50)22(19)14-55-38(18)62-40-34(60-36(51)20-7-5-9-23(44)27(20)46)33(56-17(3)43)32(26(58-40)15-54-16(2)42)59-37(52)21-8-6-10-24(45)31(21)61-39-30(49)29(48)28(47)25(13-41)57-39/h4-10,14,18-19,25-26,28-30,32-34,38-41,44-49H,1,11-13,15H2,2-3H3/t18-,19+,25-,26?,28-,29+,30-,32?,33?,34?,38?,39+,40?/m1/s1 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients