Caryocaroside II-1
PubChem CID: 44593479
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| Compound Synonyms | Caryocaroside II-1, CHEMBL506255 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Inchi Key | XDOWLZLNKGBUOB-NZTKVREBSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Compound Name | Caryocaroside II-1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.461 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.193750400000004 |
| Inchi | InChI=1S/C42H68O14/c1-37(2)13-15-42(36(51)52)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(39(4,20-45)25(38)9-12-41(26,40)6)55-35-32(50)33(29(47)24(19-44)54-35)56-34-31(49)30(48)28(46)23(18-43)53-34/h7,22-35,43-50H,8-20H2,1-6H3,(H,51,52)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,38-,39-,40+,41+,42-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H68O14 |
- 1. Outgoing r'ship
FOUND_INto/from Caryocar Villosum (Plant) Rel Props:Source_db:cmaup_ingredients