(1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14,16-pentol
PubChem CID: 127040203
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3763539 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 928.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14,16-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C26H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEMQFTZMZRGZNP-OSABQRLNSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.506 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.187 |
| Compound Name | (1S,3R,4R,6R,7S,8R,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,7,14,16-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5268882000000021 |
| Inchi | InChI=1S/C26H42O11/c1-10-11-5-6-12-20(33)25(11,9-24(12,4)34)7-14(28)26(35)15(10)17(30)21(23(26,2)3)37-22-19(32)18(31)16(29)13(8-27)36-22/h11-22,27-35H,1,5-9H2,2-4H3/t11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21-,22-,24+,25-,26+/m0/s1 |
| Smiles | C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H]([C@@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients