1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone
PubChem CID: 46871720
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| Compound Synonyms | CHEMBL1082369 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C25H35NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGSHVAKUSGJWTH-FQBMDWTRSA-N |
| Fcsp3 | 0.72 |
| Logs | -5.128 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.14 |
| Compound Name | 1-[(1R,2S,10S,12S,13R,16R,18R)-16-hydroxy-1,13,17,17-tetramethyl-9-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7-trien-9-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 381.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 381.267 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 381.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4734434285714295 |
| Inchi | InChI=1S/C25H35NO2/c1-15(27)26-17-9-7-6-8-16(17)22-18(26)14-20-24(4)13-11-21(28)23(2,3)19(24)10-12-25(20,22)5/h6-9,18-22,28H,10-14H2,1-5H3/t18-,19-,20-,21+,22-,24-,25+/m0/s1 |
| Smiles | CC(=O)N1[C@H]2C[C@H]3[C@]4(CC[C@H](C([C@@H]4CC[C@]3([C@H]2C5=CC=CC=C51)C)(C)C)O)C |
| Nring | 5.0 |
| 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