(1S,12R,15R,17S,20R)-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-15,17-diol
PubChem CID: 162888675
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 56.3 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,12R,15R,17S,20R)-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-15,17-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C23H31NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJRNEHJGTLWRJJ-CYLSZLGPSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.415 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.34 |
| Compound Name | (1S,12R,15R,17S,20R)-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-15,17-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.235 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 353.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.040991046153846 |
| Inchi | InChI=1S/C23H31NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,14,18,24-26H,9-13H2,1-4H3/t14-,18+,21-,22-,23+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@]1(CC[C@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)O)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients