2,2'-Disinomenine
PubChem CID: 24770039
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| Compound Synonyms | 2,2'-disinomenine, (1R,9S,10S)-3-Hydroxy-5-[(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one, (1R,9S,10S)-3-hydroxy-5-((1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2,4,6,11-tetraen-5-yl)-4,12-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2,4,6,11-tetraen-13-one, CHEMBL256341, 1005328-95-9 |
|---|---|
| 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 | 6.0 |
| Iupac Name | (1R,9S,10S)-3-hydroxy-5-[(1R,9S,10S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-5-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,11-tetraen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C38H44N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPPAEVBARLOWJB-QULPKBGFSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.969 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.684 |
| Compound Name | 2,2'-Disinomenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.31 |
| Formal Charge | 0.0 |
| 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 | -6.293311200000001 |
| Inchi | InChI=1S/C38H44N2O8/c1-39-9-7-37-17-27(41)29(45-3)15-23(37)25(39)13-19-11-21(35(47-5)33(43)31(19)37)22-12-20-14-26-24-16-30(46-4)28(42)18-38(24,8-10-40(26)2)32(20)34(44)36(22)48-6/h11-12,15-16,23-26,43-44H,7-10,13-14,17-18H2,1-6H3/t23-,24-,25+,26+,37-,38-/m1/s1 |
| Smiles | CN1CC[C@@]23CC(=O)C(=C[C@@H]2[C@@H]1CC4=CC(=C(C(=C34)O)OC)C5=C(C(=C6C(=C5)C[C@H]7[C@@H]8[C@@]6(CCN7C)CC(=O)C(=C8)OC)O)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients