1. Primary Information
| English name: | Pepluanin A |
| CAS No.: | 670257-89-3 |
| Molecular formula: | C43H51NO15 |
| Molecular weight: | 821.9 g/mol |
| SMILES: | CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)C |
| Structural class: | |
| Other identifiers: |
pepluanin A |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 5760 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2R,3aR,4S,5S,6Z,9S,10S,11S,13R,13aS)-2,4,10,11,13-pentaacetyloxy-1-benzoyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
4.2 InChI
InChI=1S/C43H51NO15/c1-23-18-19-41(8,9)38(58-40(51)31-17-14-20-44-21-31)35(55-27(5)47)34(54-26(4)46)24(2)33(53-25(3)45)32-37(57-39(50)30-15-12-11-13-16-30)42(10,59-29(7)49)22-43(32,52)36(23)56-28(6)48/h11-21,23,32-38,52H,2,22H2,1,3-10H3/b19-18-/t23-,32-,33-,34-,35+,36-,37+,38+,42+,43+/m0/s1
4.3 InChIKey
SHDZRELSKRRBMR-CVXWSXDLSA-N
4.4 Canonical SMILES
CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)C
4.5 Isomeric SMILES
C[C@H]1/C=C\C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C4=CN=CC=C4)(C)C
