[(1R,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate
PubChem CID: 162647838
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| Compound Synonyms | CHEMBL4745397 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFJPYQKHTHAMBD-VTCPQYKESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.791 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.167 |
| Compound Name | [(1R,2S,5R,7R,8S,9S,10S,11R)-7-acetyloxy-9-hydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.224686000000001 |
| Inchi | InChI=1S/C24H34O6/c1-13-16-7-8-17-22-10-6-9-21(4,5)18(22)20(30-15(3)26)24(27,28-12-22)23(17,11-16)19(13)29-14(2)25/h16-20,27H,1,6-12H2,2-5H3/t16-,17+,18-,19-,20+,22-,23+,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H](C4)C(=C)[C@H]5OC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients