[(1S,3R,6S,7S,8S,9S,10S,11S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-14-oxo-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate
PubChem CID: 118724164
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3360244 |
|---|---|
| Topological Polar Surface Area | 99.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 974.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,7S,8S,9S,10S,11S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-14-oxo-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C28H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NQDRVWQAEFRUEQ-ZFEXEXADSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.492 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.805 |
| Compound Name | [(1S,3R,6S,7S,8S,9S,10S,11S,16S)-6-acetyl-8-acetyloxy-7,11-dimethyl-14-oxo-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] 2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.297450200000003 |
| Inchi | InChI=1S/C28H40O7/c1-7-15(2)24(32)34-21-22-25(5)11-9-19(31)14-18(25)8-12-27(22)28(35-27)13-10-20(16(3)29)26(28,6)23(21)33-17(4)30/h15,18,20-23H,7-14H2,1-6H3/t15?,18-,20+,21-,22+,23+,25-,26-,27-,28+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@]3(CCC(=O)C[C@@H]3CC[C@@]24[C@@]5(O4)CC[C@@H]([C@]5([C@@H]1OC(=O)C)C)C(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Tenacissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all