(12S)-17,18,19-trimethoxy-13,13-dimethyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene
PubChem CID: 101731569
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-17,18,19-trimethoxy-13,13-dimethyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C22H26NO5+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILECZDAKLWPWPE-HNNXBMFYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (12S)-17,18,19-trimethoxy-13,13-dimethyl-5,7-dioxa-13-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.181 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 384.181 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3776452571428575 |
| Inchi | InChI=1S/C22H26NO5/c1-23(2)7-6-13-18-15(23)8-12-9-16-17(28-11-27-16)10-14(12)19(18)21(25-4)22(26-5)20(13)24-3/h9-10,15H,6-8,11H2,1-5H3/q+1/t15-/m0/s1 |
| Smiles | C[N+]1(CCC2=C3[C@@H]1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients