12-(4,11-Dihydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-12-yl)-4,11-dihydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-10-one
PubChem CID: 136908888
Connections displayed (default: 10).
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| Topological Polar Surface Area | 167.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-(4,11-dihydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-12-yl)-4,11-dihydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C30H14N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAHVAYSWBCJFAX-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -7.793 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.939 |
| Compound Name | 12-(4,11-Dihydroxy-10-oxo-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-12-yl)-4,11-dihydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,8,11,13(17),14-octaen-10-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.091 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.091 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.704376800000002 |
| Inchi | InChI=1S/C30H14N4O6/c35-11-1-3-17-15(9-11)23-21-13(5-7-31-23)19(27(37)29(39)25(21)33-17)20-14-6-8-32-24-16-10-12(36)2-4-18(16)34-26(22(14)24)30(40)28(20)38/h1-10,35-38H |
| Smiles | C1=CC2=C(C=C1O)C3=NC=CC4=C3C(=N2)C(=O)C(=C4C5=C(C(=O)C6=NC7=C(C=C(C=C7)O)C8=NC=CC5=C86)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients