(1R,9S,13R,21S)-6,18-dioxo-7,11,19,23-tetrazapentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-2,4,14,16-tetraene-11,23-dicarbaldehyde
PubChem CID: 163025907
Connections displayed (default: 10).
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| Topological Polar Surface Area | 81.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 876.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,9S,13R,21S)-6,18-dioxo-7,11,19,23-tetrazapentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-2,4,14,16-tetraene-11,23-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H28N4O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBFGRABVBUQJNE-VNTMZGSJSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.476 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.87 |
| Compound Name | (1R,9S,13R,21S)-6,18-dioxo-7,11,19,23-tetrazapentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-2,4,14,16-tetraene-11,23-dicarbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 436.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.211 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.210174400000002 |
| Inchi | InChI=1S/C24H28N4O4/c29-15-25-9-17-7-19(13-25)21-3-1-5-23(31)27(21)11-18-8-20(14-26(10-18)16-30)22-4-2-6-24(32)28(22)12-17/h1-6,15-20H,7-14H2/t17-,18-,19+,20+/m0/s1 |
| Smiles | C1[C@H]2CN(C[C@@H]1C3=CC=CC(=O)N3C[C@H]4C[C@H](CN(C4)C=O)C5=CC=CC(=O)N5C2)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Dinklagei (Plant) Rel Props:Source_db:cmaup_ingredients