[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate
PubChem CID: 10629539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 339.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(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 | 0.9 |
| Molecular Formula | C40H44O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMXNEIZTRAIXJT-BZZULXKDSA-N |
| Fcsp3 | 0.475 |
| Logs | -2.534 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.335 |
| Compound Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(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 | 892.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 892.227 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 892.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.986320180952385 |
| Inchi | InChI=1S/C40H44O23/c1-4-20-37(56-14-21-36(52)54-12-11-40(20,21)53)63-39-33(62-34(50)18-7-5-9-22(44)26(18)45)32(57-17(3)43)31(25(60-39)15-55-16(2)42)61-35(51)19-8-6-10-23(27(19)46)58-38-30(49)29(48)28(47)24(13-41)59-38/h4-10,14,20,24-25,28-33,37-39,41,44-49,53H,1,11-13,15H2,2-3H3/t20-,24+,25+,28+,29-,30+,31+,32-,33+,37?,38+,39-,40+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Tibetica (Plant) Rel Props:Source_db:cmaup_ingredients