3-Hydroxy-6-(3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl)-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID: 5316941
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-6-(3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl)-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C38H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQTWBRFNZHWIEF-UHFFFAOYSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3-Hydroxy-6-(3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl)-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.31 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 656.31 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 656.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.293311200000002 |
| Inchi | InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(43)29(45-3)13-21(37)23(39)11-19-33(31(47-5)15-25(41)35(19)37)34-20-12-24-22-14-30(46-4)28(44)18-38(22,8-10-40(24)2)36(20)26(42)16-32(34)48-6/h13-16,21-24,41-42H,7-12,17-18H2,1-6H3 |
| Smiles | CN1CCC23CC(=O)C(=CC2C1CC4=C3C(=CC(=C4C5=C(C=C(C6=C5CC7C8C6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients