[(1S,3R,4R,6S,8S,10S,13R,14R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate
PubChem CID: 11972432
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,10S,13R,14R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVXZWGWGAMWPOU-YKLXCKDYSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.891 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.432 |
| Compound Name | [(1S,3R,4R,6S,8S,10S,13R,14R)-3,4,6,14-tetrahydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.050617000000001 |
| Inchi | InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19?,21+,22-,23-/m0/s1 |
| Smiles | CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H](C3=C)C[C@@H](C4(C)C)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