(16S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-17-ol
PubChem CID: 6325796
Connections displayed (default: 10).
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| Topological Polar Surface Area | 48.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (16S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H22N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVOPRJWLXUCHRL-INNIGDEVSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.819 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.519 |
| Compound Name | (16S)-21-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-17-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.484126617391304 |
| Inchi | InChI=1S/C19H22N2O2/c1-9-13-8-23-19(22)17-11(13)6-16-18-12(7-15(17)21(9)16)10-4-2-3-5-14(10)20-18/h2-5,9,11,13,15-17,19-20,22H,6-8H2,1H3/t9?,11?,13?,15?,16?,17-,19?/m0/s1 |
| Smiles | CC1C2COC([C@H]3C2CC4N1C3CC5=C4NC6=CC=CC=C56)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Platanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients