| CAS Number | 164991-67-7 |
| Catalog Number | AG00AKOO(AGN-PC-0Q8O7S) |
| Chemical Name | Kukoamine B |
| IUPAC Name | N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide |
| InChI | InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37) |
| InChI Key | IWRAOCFRRTWUDF-UHFFFAOYSA-N |
| MDL Number | MFCD29904539 |
| Molecular Formula | C28H42N4O6 |
| Molecular Weight | 530.6563 |
| SMILES | NCCCN(C(CCC1=CC(O)=C(O)C=C1)=O)CCCCNCCCNC(CCC2=CC(O)=C(O)C=C2)=O |
| Synonyms | kukoamine B,
Kukoamine B,
164991-67-7,
SCHEMBL15255727,
CHEBI:81221,
MFCD29904539,
ZINC14712793,
AKOS032945996,
FT-0686650,
C17616,
N-(3-Aminopropyl)-3-(3,4-dihydroxyphenyl)-N-{4-[(3-{[3-(3,4-dihydroxyphenyl)propanoyl]amino}propyl)amino]butyl}propanamide,
N-[3-[4-[3-aminopropyl-[3-(3,4-dihydroxyphenyl)propanoyl]amino]butylamino]propyl]-3-(3,4-dihydroxyphenyl)propanamide,
KukoamineB,
ACN-046911,
CID10346914,
CID 10346914,
|
| Complexity | 669 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 530.31g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 530.666g/mol |
| Monoisotopic Mass | 530.31g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 168A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number