Vaccaroside E
PubChem CID: 102316455
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Vaccaroside E, 211508-49-5, AKOS040763703 |
|---|---|
| Topological Polar Surface Area | 512.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 99.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2930.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-acetyloxy-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C66H102O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRAWHUQNAZTSAF-OTXRANDRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.566 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.591 |
| Compound Name | Vaccaroside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1422.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1422.63 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.309255800000008 |
| Inchi | InChI=1S/C66H102O33/c1-24-47(94-54-43(80)36(73)29(71)22-87-54)42(79)46(83)55(88-24)98-52-51(97-56-44(81)38(75)31(21-68)92-56)48(90-26(3)70)25(2)89-59(52)99-60(86)66-17-16-61(4,5)18-28(66)27-10-11-33-62(6)14-13-35(63(7,23-69)32(62)12-15-64(33,8)65(27,9)19-34(66)72)93-58-50(41(78)40(77)49(95-58)53(84)85)96-57-45(82)39(76)37(74)30(20-67)91-57/h10,23-25,28-52,54-59,67-68,71-83H,11-22H2,1-9H3,(H,84,85)/t24-,25+,28-,29+,30+,31+,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42-,43+,44-,45+,46+,47-,48-,49-,50+,51-,52+,54-,55-,56-,57-,58+,59-,62-,63-,64+,65+,66+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)(C)C)C)OC(=O)C)O[C@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients