(5S,9R,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
PubChem CID: 5316046
Connections displayed (default: 10).
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| Topological Polar Surface Area | 24.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,9R,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H36N2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHCHXCXYUPHKHW-XYCJAUNVSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.32 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.489 |
| Compound Name | (5S,9R,13R,16S)-N,6,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 328.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2805728 |
| Inchi | InChI=1S/C22H36N2/c1-14-18-6-7-20-17-5-4-15-12-16(23-3)8-10-21(15,2)19(17)9-11-22(18,20)13-24-14/h4,14,16-20,23-24H,5-13H2,1-3H3/t14?,16-,17?,18+,19?,20?,21-,22-/m0/s1 |
| Smiles | CC1[C@H]2CCC3[C@@]2(CCC4C3CC=C5[C@@]4(CC[C@@H](C5)NC)C)CN1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conium Maculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sarracenia Flava (Plant) Rel Props:Source_db:cmaup_ingredients