6-(8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-9-methoxy-14,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12-pentaen-15-one
PubChem CID: 6325810
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-9-methoxy-14,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12-pentaen-15-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C27H24N5O4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUUABADEJSCCKG-UHFFFAOYSA-O |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 6-(8-hydroxy-4-methoxy-9H-pyrido[3,4-b]indol-1-yl)-9-methoxy-14,17-diaza-7-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12-pentaen-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.183 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 482.183 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0156684444444455 |
| Inchi | InChI=1S/C27H23N5O4/c1-35-18-11-29-25(26-20(18)13-5-3-8-17(33)22(13)30-26)16-7-4-6-15-24-21(19(36-2)12-32(15)16)14-9-10-28-27(34)23(14)31-24/h3,5,8-12,16H,4,6-7H2,1-2H3,(H3,28,29,30,31,33,34)/p+1 |
| Smiles | COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)C4CCCC5=[N+]4C=C(C6=C5NC7=C6C=CNC7=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients