[(1S,2R,4R,8S,9R,13S,17S)-17-formyl-8-hydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadec-6(16)-en-2-yl] acetate
PubChem CID: 73356655
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| Compound Synonyms | CHEMBL2407392 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4R,8S,9R,13S,17S)-17-formyl-8-hydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadec-6(16)-en-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YDLGPWCVDZTIJF-DLGWOVIDSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.803 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.858 |
| Compound Name | [(1S,2R,4R,8S,9R,13S,17S)-17-formyl-8-hydroxy-10,10-dimethyl-3-methylidene-15-oxo-7,14-dioxapentacyclo[7.6.2.11,4.06,16.013,17]octadec-6(16)-en-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.559246600000001 |
| Inchi | InChI=1S/C22H26O7/c1-10-12-7-13-15-21(8-12,17(10)27-11(2)24)19(26)29-14-5-6-20(3,4)16(18(25)28-13)22(14,15)9-23/h9,12,14,16-18,25H,1,5-8H2,2-4H3/t12-,14-,16+,17+,18-,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@H]2CC3=C4[C@]1(C2)C(=O)O[C@@H]5[C@@]4([C@H]([C@H](O3)O)C(CC5)(C)C)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rosthornii (Plant) Rel Props:Source_db:cmaup_ingredients