Acetylfawcettiine
PubChem CID: 101500246
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| Compound Synonyms | Acetylfawcettiine, NS00094252 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,10S,11R,13R,14R,15S)-14-acetyloxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTMAAKPCEFYPNL-PBDISUCTSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.616 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.941 |
| Compound Name | Acetylfawcettiine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 349.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 349.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.544520200000001 |
| Inchi | InChI=1S/C20H31NO4/c1-12-11-20-16-6-4-8-21(20)9-5-7-17(20)18(24-13(2)22)10-15(16)19(12)25-14(3)23/h12,15-19H,4-11H2,1-3H3/t12-,15+,16+,17+,18+,19+,20+/m0/s1 |
| Smiles | C[C@H]1C[C@]23[C@@H]4CCCN2CCC[C@@H]3[C@@H](C[C@H]4[C@@H]1OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all