Urabaine
PubChem CID: 184021
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| Compound Synonyms | Urabaine, 108906-93-0, DTXSID60148775, 8-(15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene, Urabain, 8-(15,16-dimethoxy-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-15,16-dimethoxy-10-azatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8,13,15-heptaene, DTXCID9071266, 7,7'-Bi-4H-dibenzo(de,g)quinoline, 5,5',6,6'-tetrahydro-1,1',2,2'-tetramethoxy-, 7,7'-Bi-4H-dibenzo(de,g)quinoline, 5,5',6,6'-tetrahydro-1,1',2,2'-tetramethoxy- |
|---|---|
| Topological Polar Surface Area | 61.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 875.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-yl)-15,16-dimethoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaene |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C36H32N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VAJJHVOLCGLYEI-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -8.824 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.548 |
| Compound Name | Urabaine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.790737733333335 |
| Inchi | InChI=1S/C36H32N2O4/c1-39-25-17-19-13-15-37-33-27(19)31(35(25)41-3)23-11-7-5-9-21(23)29(33)30-22-10-6-8-12-24(22)32-28-20(14-16-38-34(28)30)18-26(40-2)36(32)42-4/h5-12,17-18,37-38H,13-16H2,1-4H3 |
| Smiles | COC1=C(C2=C3C(=C1)CCNC3=C(C4=CC=CC=C42)C5=C6C7=C(C8=CC=CC=C85)C(=C(C=C7CCN6)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients