(1S,10S)-3-hydroxy-6-[(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
PubChem CID: 163047860
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,10S)-3-hydroxy-6-[(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C40H48N2O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMZIJBJMRDVVJJ-JPYDVTDNSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.05 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.799 |
| Compound Name | (1S,10S)-3-hydroxy-6-[(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.331 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9965028307692325 |
| Inchi | InChI=1S/C40H48N2O10/c1-41-15-13-37-19-25(43)33(49-5)35(51-7)39(37,41)11-9-21-23(17-27(47-3)31(45)29(21)37)24-18-28(48-4)32(46)30-22(24)10-12-40-36(52-8)34(50-6)26(44)20-38(30,40)14-16-42(40)2/h17-18,45-46H,9-16,19-20H2,1-8H3/t37-,38-,39+,40+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4C5=CC(=C(C6=C5CC[C@@]78[C@@]6(CCN7C)CC(=O)C(=C8OC)OC)O)OC)OC)O)C(=C(C(=O)C3)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Hortorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Doronicum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Characias (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lithocarpus Haipinii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Oxytropis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sphaerophysa Salsula (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Strychnos Gossweileri (Plant) Rel Props:Source_db:cmaup_ingredients