(16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine
PubChem CID: 5316048
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H32N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALQAUMHHCJMVID-GHGMZPNKSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -5.814 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.177 |
| Compound Name | (16S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-7,18-dien-16-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.257 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 312.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5982062 |
| Inchi | InChI=1S/C21H32N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h3,12-13,15-19H,4-11,22H2,1-2H3/t13?,15-,16?,17?,18?,19?,20?,21?/m0/s1 |
| Smiles | CC1C2CCC3C2(CCC4C3CC=C5C4(CC[C@@H](C5)N)C)C=N1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conioselinum Vaginatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients