(2R)-3-methyl-1-(4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaen-8-yloxy)butane-2,3-diol
PubChem CID: 162903438
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-3-methyl-1-(4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaen-8-yloxy)butane-2,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C17H17NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WRQKGGQCQJIVGY-CQSZACIVSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.812 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.547 |
| Compound Name | (2R)-3-methyl-1-(4,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,7,9,11(15)-hexaen-8-yloxy)butane-2,3-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 331.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3099421333333336 |
| Inchi | InChI=1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3/t14-/m1/s1 |
| Smiles | CC(C)([C@@H](COC1=C2C=COC2=NC3=CC4=C(C=C31)OCO4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Volubile (Plant) Rel Props:Source_db:cmaup_ingredients