(1R,2R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one
PubChem CID: 162982208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 20.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 648.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H31NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSOQPSXOOXHHBU-NJAOXFEXSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.129 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.07 |
| Compound Name | (1R,2R,5S,6S,9S,12S,13R)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.241 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 325.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5670752000000014 |
| Inchi | InChI=1S/C22H31NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h8,10,12,14,17-20H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@H]3[C@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)CN1C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scrophularia Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sinapis Alba (Plant) Rel Props:Source_db:cmaup_ingredients