(2S)-1-[(1R,9S,10R,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]propan-2-ol
PubChem CID: 14487533
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 45.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | NIMQJFLRNIVHJU-XXIIRZHVSA-N |
| Fcsp3 | 0.7368421052631579 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | (2S)-1-[(1R,9S,10R,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]propan-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-1-[(1R,9S,10R,16S)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]propan-2-ol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.448383381818182 |
| Inchi | InChI=1S/C19H28N2O/c1-12-8-14-10-18-17(6-5-15(21-18)9-13(2)22)19(11-12)16(14)4-3-7-20-19/h5-6,12-14,16,20,22H,3-4,7-11H2,1-2H3/t12-,13-,14-,16+,19+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2CC3=C(C=CC(=N3)C[C@H](C)O)[C@@]4(C1)[C@@H]2CCCN4 |
| Xlogp | 2.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H28N2O |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients