[(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate
PubChem CID: 162883636
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C18H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGKKHEMGNWFUNZ-HBRAZQMNSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.288 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.755 |
| Compound Name | [(1S,10S,11R,13S,15S)-15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-2-en-11-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 303.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5844924000000002 |
| Inchi | InChI=1S/C18H25NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h5,11,13,15-16H,3-4,6-10H2,1-2H3/t11-,13-,15+,16+,18+/m0/s1 |
| Smiles | C[C@H]1C[C@@]23[C@@H]4CCCN2CCC=C3[C@@H](C1=O)C[C@H]4OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients