[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate
PubChem CID: 155519437
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| Compound Synonyms | CHEMBL4448069 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYGGTRVTBGZCFQ-BKSXGFNNSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.767 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.594 |
| Compound Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,14-tetrahydroxy-7-methoxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] 2-hydroxypropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5391720000000015 |
| Inchi | InChI=1S/C24H38O8/c1-11-13-7-8-14-19(32-20(28)12(2)25)23(13,10-22(14,5)29)9-15(26)24(30)16(11)17(31-6)18(27)21(24,3)4/h12-19,25-27,29-30H,1,7-10H2,2-6H3/t12?,13-,14+,15+,16+,17+,18-,19+,22+,23-,24+/m0/s1 |
| Smiles | CC(C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)[C@H]([C@@H](C4(C)C)O)OC)O)O)C[C@@]2(C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients