1. Primary Information
| English name: | N-Heptadecanoyl ceramide trihexoside |
| CAS No.: | 536745-81-0 |
| Molecular formula: | C53H99NO18 |
| Molecular weight: | 1038.3 g/mol |
| SMILES: | CCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 500ug | >98% | 13440 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[(E,2S,3R)-1-[(2R,4S,5S)-5-[(2S,4S,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]heptadecanamide
4.2 InChI
InChI=1S/C53H99NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41(59)54-36(37(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)35-67-51-47(65)44(62)49(39(33-56)69-51)72-53-48(66)45(63)50(40(34-57)70-53)71-52-46(64)43(61)42(60)38(32-55)68-52/h28,30,36-40,42-53,55-58,60-66H,3-27,29,31-35H2,1-2H3,(H,54,59)/b30-28+/t36-,37+,38?,39?,40?,42-,43?,44-,45-,46-,47?,48?,49+,50-,51+,52+,53-/m0/s1
4.3 InChIKey
FMSNZTFVKHTNKM-SKSJQVEHSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(C=CCCCCCCCCCCCCC)O
4.5 Isomeric SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C([C@@H]([C@@H](C(O1)CO)O[C@H]2C([C@@H]([C@H](C(O2)CO)O[C@@H]3[C@H](C([C@H](C(O3)CO)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
