1. Primary Information
| English name: | Iristectorene B |
| CAS No.: | 156791-81-0 |
| Molecular formula: | C44H76O5 |
| Molecular weight: | 685.1 g/mol |
| SMILES: | CCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)(C)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97% | 6320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[(1R,2S,3S,6Z)-3-hydroxy-2-[(3E,5R,7E)-5-hydroxy-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3-dimethyl-6-(1-oxopropan-2-ylidene)cyclohexyl]propyl tetradecanoate
4.2 InChI
InChI=1S/C44H76O5/c1-9-10-11-12-13-14-15-16-17-18-19-27-42(47)49-33-22-26-40-39(38(6)34-45)30-32-44(8,48)43(40,7)31-21-25-37(5)41(46)29-28-36(4)24-20-23-35(2)3/h23,25,28,34,40-41,46,48H,9-22,24,26-27,29-33H2,1-8H3/b36-28+,37-25+,39-38-/t40-,41-,43+,44+/m1/s1
4.3 InChIKey
UHFDAENQNSFKSB-UAOBIYCZSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)OCCCC1C(=C(C)C=O)CCC(C1(C)CCC=C(C)C(CC=C(C)CCC=C(C)C)O)(C)O
4.5 Isomeric SMILES
CCCCCCCCCCCCCC(=O)OCCC[C@@H]1/C(=C(/C)\C=O)/CC[C@]([C@@]1(C)CC/C=C(\C)/[C@@H](C/C=C(\C)/CCC=C(C)C)O)(C)O
