| CAS Number | 192070-02-3 |
| Catalog Number | AG01EPQS(AGN-PC-0QKZF9) |
| Chemical Name | C6 Biotin ceramide (d18:1/6:0) |
| IUPAC Name | 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexanamide |
| InChI | InChI=1S/C34H62N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-29(40)27(25-39)36-32(42)23-16-14-19-24-35-31(41)22-18-17-21-30-33-28(26-44-30)37-34(43)38-33/h15,20,27-30,33,39-40H,2-14,16-19,21-26H2,1H3,(H,35,41)(H,36,42)(H2,37,38,43)/b20-15+/t27-,28-,29+,30-,33-/m0/s1 |
| InChI Key | AWBCMSFWIASOLO-MDSNSZKOSA-N |
| MDL Number | MFCD19705498 |
| Molecular Formula | C34H62N4O5S |
| Molecular Weight | 638.9449 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](NC(CCCCCNC(CCCC[C@H]1[C@]2([H])[C@](NC(N2)=O)([H])CS1)=O)=O)CO |
| Synonyms | (3aS,4S,6aR)-hexahydro-N-[6-[[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]amino]-6-oxohexyl]-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide,
192070-02-3,
|
| Complexity | 830 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 638.444g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 638.953g/mol |
| Monoisotopic Mass | 638.444g/mol |
| Rotatable Bond Count | 27 |
| Topological Polar Surface Area | 165A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 6.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number