[(1S,12R,13S,16R,18S)-1,13,17,17-tetramethyl-2-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7,9-tetraen-16-yl] acetate
PubChem CID: 162956333
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| Topological Polar Surface Area | 31.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,12R,13S,16R,18S)-1,13,17,17-tetramethyl-2-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7,9-tetraen-16-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Is Pains | False |
| Molecular Formula | C25H33NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRMMGUOJBQDCMO-ZPSZDYIASA-N |
| Fcsp3 | 0.64 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1S,12R,13S,16R,18S)-1,13,17,17-tetramethyl-2-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7,9-tetraen-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.251 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 379.251 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 379.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.776629942857143 |
| Inchi | InChI=1S/C25H33NO2/c1-16(27)28-22-11-12-24(4)20(23(22,2)3)10-13-25(5)21(24)15-18-14-17-8-6-7-9-19(17)26(18)25/h6-9,14,20-22H,10-13,15H2,1-5H3/t20-,21-,22-,24+,25+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2([C@@H](C1(C)C)CC[C@]3([C@@H]2CC4=CC5=CC=CC=C5N43)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients