[(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 155527049
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| Compound Synonyms | CHEMBL4458108 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C28H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUVMKEMUWORSAV-AIYYHQPVSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.149 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.286 |
| Compound Name | [(1S,3R,4R,6S,8S,10S,13R,14R,16R)-3,4,14-trihydroxy-5,5,14-trimethyl-9-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5328238000000005 |
| Inchi | InChI=1S/C28H44O11/c1-12-14-6-7-15-23(37-13(2)30)27(14,11-26(15,5)35)9-18(31)28(36)16(12)8-19(25(28,3)4)39-24-22(34)21(33)20(32)17(10-29)38-24/h14-24,29,31-36H,1,6-11H2,2-5H3/t14-,15+,16-,17+,18+,19-,20+,21-,22+,23+,24-,26+,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)C[C@@]2(C)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