| CAS Number | 104196-68-1 |
| Catalog Number | AG008REB(AGN-PC-0OT0SB) |
| Chemical Name | Manzamine A |
| IUPAC Name | (1R,2R,5Z,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol |
| InChI | InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26?,30-,34+,35-,36-/m0/s1 |
| InChI Key | FUCSLKWLLSEMDQ-SLKXIYNCSA-N |
| MDL Number | MFCD00883806 |
| Molecular Formula | C36H44N4O |
| Molecular Weight | 548.7608 |
| SMILES | [H][C@@]1(N2CCCC/C=C1)C[C@@]3(C4)[C@]2([H])[C@]5(O)CC/C=C/CCCC[N@@]4CC[C@@]3([H])C(C6=C(NC7=C8C=CC=C7)C8=CC=N6)=C5 |
| Synonyms | manzamine A,
Manzamine A,
104196-68-1,
CHEMBL611781,
SCHEMBL11915472,
FT-0081427,
C36H44N4O,
AIDS022837,
C36-H44-N4-O,
CID5468480,
C078290,
|
| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 548.352g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 548.775g/mol |
| Monoisotopic Mass | 548.352g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number