[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 6325678
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C46H74O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXQHGUIYKYKOJS-UOXKIKEJSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -4.517 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.411 |
| Compound Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 883.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.444008400000005 |
| Inchi | InChI=1S/C46H74O16/c1-41(2)14-16-46(17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(50)42(3,4)27(43)10-13-45(28,44)7)40(56)62-39-36(31(52)25(49)21-58-39)61-38-35(30(51)24(48)20-57-38)60-37-34(55)33(54)32(53)26(19-47)59-37/h8,23-39,47-55H,9-21H2,1-7H3/t23?,24-,25+,26-,27?,28?,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,43+,44-,45-,46+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)(C)C)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients