(1R,3R,6S,8S,10R,13R,14R)-6-hydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one
PubChem CID: 102013422
Connections displayed (default: 10).
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| Topological Polar Surface Area | 137.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3R,6S,8S,10R,13R,14R)-6-hydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRWXEJBZSSRNPY-LUZDQBEWSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -2.693 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.695 |
| Compound Name | (1R,3R,6S,8S,10R,13R,14R)-6-hydroxy-5,5,14-trimethyl-9-methylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.03,8]hexadecan-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9997076000000007 |
| Inchi | InChI=1S/C26H40O8/c1-12-14-7-18(28)24(2,3)22(32)15(14)9-26-8-13(5-6-16(12)26)25(4,11-26)34-23-21(31)20(30)19(29)17(10-27)33-23/h13-21,23,27-31H,1,5-11H2,2-4H3/t13-,14-,15-,16+,17-,18+,19-,20+,21-,23+,25-,26-/m1/s1 |
| Smiles | C[C@]1(C[C@]23C[C@H]1CC[C@H]2C(=C)[C@H]4C[C@@H](C(C(=O)[C@@H]4C3)(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Formosa (Plant) Rel Props:Source_db:cmaup_ingredients