[(1S,2S,3S,5S,8R,9R,10S,11R,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 71745711
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| Compound Synonyms | CHEMBL2407395 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,5S,8R,9R,10S,11R,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C24H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJGVLHMZHOIFNY-PTHGTLMLSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.158 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.178 |
| Compound Name | [(1S,2S,3S,5S,8R,9R,10S,11R,18R)-18-acetyloxy-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.245074400000002 |
| Inchi | InChI=1S/C24H32O8/c1-11-14-9-15(31-12(2)25)16-22-8-6-7-21(4,5)17(22)19(28)24(29,30-10-22)23(16,18(11)27)20(14)32-13(3)26/h14-17,19-20,28-29H,1,6-10H2,2-5H3/t14-,15-,16-,17+,19-,20+,22+,23-,24-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4[C@@H]([C@@]3(OC5)O)O)(C)C)C(=O)C2=C)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients