[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,7,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
PubChem CID: 155534702
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| Compound Synonyms | CHEMBL4470467 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,7,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQMIUKSGTDVQLX-PQZZUTOUSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.416 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.793 |
| Compound Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-3,4,6,7,14-pentahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.532410800000001 |
| Inchi | InChI=1S/C23H36O7/c1-6-15(25)30-19-13-8-7-12-11(2)16-17(26)18(27)20(3,4)23(16,29)14(24)9-22(12,19)10-21(13,5)28/h12-14,16-19,24,26-29H,2,6-10H2,1,3-5H3/t12-,13+,14+,16+,17+,18-,19+,21+,22-,23+/m0/s1 |
| Smiles | CCC(=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)O)O)O)C[C@@]2(C)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