1. Primary Information
| English name: | CID 131851200 |
| CAS No.: | 210108-87-5 |
| Molecular formula: | C43H53NO14 |
| Molecular weight: | 807.9 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(C)C)O)OC(=O)C4=CN=CC=C4)(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% | 6960 | 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)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
4.2 InChI
InChI=1S/C43H53NO14/c1-23(2)38(49)55-34-25(4)33(53-26(5)45)31-36(56-39(50)29-15-12-11-13-16-29)42(10,58-28(7)47)22-43(31,52)35(54-27(6)46)24(3)18-19-41(8,9)37(32(34)48)57-40(51)30-17-14-20-44-21-30/h11-21,23-24,31-37,48,52H,4,22H2,1-3,5-10H3/b19-18-/t24-,31-,32+,33-,34-,35-,36+,37+,42+,43+/m0/s1
4.3 InChIKey
HCOFSOQJSKXVMH-QBPFDXHJSA-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(C)C)O)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(C)C)O)OC(=O)C4=CN=CC=C4)(C)C
