caryocaroside III-1
PubChem CID: 44593480
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| Compound Synonyms | caryocaroside III-1, CHEMBL502709 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,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-11-hydroxy-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C42H68O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJMLUNVBNUKPNX-FBMFNCNSSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 8.0 |
| Compound Name | caryocaroside III-1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 812.456 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 812.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 813.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6755442000000045 |
| Inchi | InChI=1S/C42H68O15/c1-37(2)11-13-42(36(52)53)14-12-40(5)20(21(42)15-37)7-8-26-38(3)16-22(46)33(39(4,19-45)25(38)9-10-41(26,40)6)57-35-31(51)32(28(48)24(18-44)55-35)56-34-30(50)29(49)27(47)23(17-43)54-34/h7,21-35,43-51H,8-19H2,1-6H3,(H,52,53)/t21-,22-,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]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(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)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caryocar Villosum (Plant) Rel Props:Source_db:cmaup_ingredients