(1R,2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
PubChem CID: 10003515
Connections displayed (default: 10).
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| Compound Synonyms | MLS004257388, SMR003082519 |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 984.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H21N5O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | POEYRUBMWIOMTB-QPPKQEJQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.878 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.457 |
| Compound Name | (1R,2'S,3'aS,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 443.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 443.159 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 443.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4224584787878785 |
| Inchi | InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1 |
| Smiles | C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@@H]4C(=O)N[C@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Terebinthaceum (Plant) Rel Props:Source_db:cmaup_ingredients