(4R,12R)-4,12-dimethyl-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosane-4,20-diol
PubChem CID: 51028292
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 62.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,12R)-4,12-dimethyl-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosane-4,20-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C22H33NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URFSNQGBOARTFK-MUNMRHCRSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (4R,12R)-4,12-dimethyl-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosane-4,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.241 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 375.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 375.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4722558000000006 |
| Inchi | InChI=1S/C22H33NO4/c1-19-5-3-6-22-13-10-12-4-7-21(13,11-20(12,2)25)16(14(24)15(19)22)27-18(22)23-8-9-26-17(19)23/h12-18,24-25H,3-11H2,1-2H3/t12?,13?,14?,15?,16?,17?,18?,19-,20-,21?,22?/m1/s1 |
| Smiles | C[C@@]12CCCC34C1C(C(C56C3CC(CC5)[C@](C6)(C)O)OC4N7C2OCC7)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hibiscus Mutabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Spiraea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients