1. Primary Information
| English name: | (1R,3Z,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| CAS No.: | 666174-75-0 |
| Molecular formula: | C43H58O6 |
| Molecular weight: | 670.9 g/mol |
| SMILES: | CC(=CCCC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97% | 5200 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3Z,5S,6S,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
4.2 InChI
InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-46H,11-12,15,18,22-24,26H2,1-10H3/b31-16+,37-36-/t33-,41+,42+,43-/m1/s1
4.3 InChIKey
HIGOXQQRSUDJCL-IERIGWCMSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)C)C
4.5 Isomeric SMILES
CC(=CCC/C(=C/C[C@@H]1C[C@]2(C(=O)/C(=C(\C3=CC(=C(C=C3)O)O)/O)/C(=O)[C@](C2=O)([C@@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)/C)C
