(1R,5S,6S,8S,9S,12S,13R)-8-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-trien-16-one
PubChem CID: 162847083
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,5S,6S,8S,9S,12S,13R)-8-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-trien-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H29NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZECFJJIDYGXAI-OCQKHSOASA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -2.49 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.715 |
| Compound Name | (1R,5S,6S,8S,9S,12S,13R)-8-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,14,17-trien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.22 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 339.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8536698000000005 |
| Inchi | InChI=1S/C22H29NO2/c1-13-17-6-7-19-16-5-4-14-12-15(24)8-10-21(14,2)18(16)9-11-22(17,19)20(25)23(13)3/h7-8,10,12-13,16-18,20,25H,4-6,9,11H2,1-3H3/t13-,16+,17+,18-,20-,21-,22-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC=C3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)[C@@H](N1C)O |
| 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