[(1S,4S,5R,6R,7S,11S,12R,13S,16S,17R,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate
PubChem CID: 44559351
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NSC-341651, CHEMBL454056 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,4S,5R,6R,7S,11S,12R,13S,16S,17R,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHYBVLUUZDLXRW-ZWESDPFCSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.848 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.341 |
| Compound Name | [(1S,4S,5R,6R,7S,11S,12R,13S,16S,17R,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.829435600000001 |
| Inchi | InChI=1S/C25H34O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,12-14,17-22,26,29-31H,8-9H2,1-5H3/t12-,13+,14+,17-,18-,19-,20+,21-,22-,23-,24-,25-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@]([C@@H]1O)([C@@H]4[C@@]5([C@@H]([C@H]3OC(=O)C=C(C)C)C(=C[C@@H]([C@@H]5O)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients