(2R,3R,4S,5S,6R)-2-[[(1S,4S,6S,8R,10R,13R,14R)-4,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 155527658
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| Compound Synonyms | CHEMBL4460611 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,4S,6S,8R,10R,13R,14R)-4,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C26H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIKGYOSHZWMRMA-RJHSYLNDSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -3.174 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.593 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,4S,6S,8R,10R,13R,14R)-4,14-dihydroxy-5,5,14-trimethyl-9-methylidene-6-tetracyclo[11.2.1.01,10.04,8]hexadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0752068000000006 |
| Inchi | InChI=1S/C26H42O8/c1-13-15-6-5-14-10-25(15,12-24(14,4)31)7-8-26(32)16(13)9-18(23(26,2)3)34-22-21(30)20(29)19(28)17(11-27)33-22/h14-22,27-32H,1,5-12H2,2-4H3/t14-,15+,16-,17-,18+,19-,20+,21-,22+,24-,25+,26+/m1/s1 |
| Smiles | C[C@]1(C[C@@]23CC[C@@]4([C@H](C[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=C)[C@@H]2CC[C@@H]1C3)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients