[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5S,6R,9S,10R,12R,13R)-6,12-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 11827149
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5S,6R,9S,10R,12R,13R)-6,12-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C26H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEQWNCCUXZWGMJ-OBENPHAASA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -3.991 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.643 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5S,6R,9S,10R,12R,13R)-6,12-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.473901400000001 |
| Inchi | InChI=1S/C26H40O9/c1-12-9-26-7-4-16-24(2,17(26)8-14(28)13(12)10-26)6-5-18(29)25(16,3)23(33)35-22-21(32)20(31)19(30)15(11-27)34-22/h13-22,27-32H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17+,18-,19-,20+,21-,22+,24-,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2C[C@H]([C@H](C3)C(=C)C4)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients