| CAS Number | 41613-14-3 |
| Catalog Number | AG00CILG(AGN-PC-0RQUCX) |
| Chemical Name | D-galactosyl--1,1' N-lauroyl-D-erythro-sphingosine |
| IUPAC Name | N-[(E,2S,3R)-3-hydroxy-1-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]dodecanamide |
| InChI | InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/b25-23+/t29-,30+,31?,33-,34?,35?,36+/m0/s1 |
| InChI Key | IYCYEZLMOLRFAN-YJMGPQMXSA-N |
| MDL Number | MFCD22416872 |
| Molecular Formula | C36H69NO8 |
| Molecular Weight | 643.9350 |
| SMILES | O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC(CCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@@H]1O |
| Synonyms | 41613-14-3,
N-(dodecanoyl)-1-beta-galactosyl-sphing-4-enine,
C12 beta-D-galactosyl ceramide,
DTXSID50677049,
C12 Galactosyl(beta) Ceramide (d18:1/12:0),
D-galactosyl-beta-1,1' N-lauroyl-D-erythro-sphingosine,
N-{(2S,3R,4E)-1-[(alpha-L-glycero-Hexopyranosyl)oxy]-3-hydroxyoctadec-4-en-2-yl}dodecanamide,
|
| Complexity | 723 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 643.502g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 45 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 643.947g/mol |
| Monoisotopic Mass | 643.502g/mol |
| Rotatable Bond Count | 29 |
| Topological Polar Surface Area | 149A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 9.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number