8-Acetoxyheterophyllisine
PubChem CID: 70678616
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| Compound Synonyms | 8-acetoxyheterophyllisine, CHEBI:65367, Q27133809 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,6R,9R,10S,14R,17S,18R)-12-ethyl-17-methoxy-14-methyl-4-oxo-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-9-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C24H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYIKMJOMHPPBMO-FTTJKWPISA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 8-Acetoxyheterophyllisine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 417.252 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 417.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8279852000000014 |
| Inchi | InChI=1S/C24H35NO5/c1-5-25-12-22(3)8-7-18(28-4)24-15-10-14-6-9-23(30-13(2)26,19(15)21(27)29-14)16(20(24)25)11-17(22)24/h14-20H,5-12H2,1-4H3/t14-,15-,16+,17-,18+,19-,20?,22+,23-,24?/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H](C34[C@@H]2C[C@@H](C31)[C@@]5(CC[C@@H]6C[C@@H]4[C@@H]5C(=O)O6)OC(=O)C)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients