1. Primary Information
| English name: | (1S,4S,5S,6R,9R,10R,13R)-10-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| CAS No.: | 2186648-60-0 |
| Molecular formula: | C29H36O6 |
| Molecular weight: | 480.6 g/mol |
| SMILES: | CC12CCC(C(C1CCC34C2(CCC(C3)C(=C4)CO)O)(C)C(=O)O)OC(=O)C=CC5=CC=CC=C5 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97.5% | 6320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,4S,5S,6R,9R,10R,13R)-10-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-6-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
4.2 InChI
InChI=1S/C29H36O6/c1-26-13-12-23(35-24(31)9-8-19-6-4-3-5-7-19)27(2,25(32)33)22(26)11-14-28-16-20(21(17-28)18-30)10-15-29(26,28)34/h3-9,17,20,22-23,30,34H,10-16,18H2,1-2H3,(H,32,33)/b9-8+/t20-,22+,23-,26-,27+,28+,29-/m1/s1
4.3 InChIKey
AODVUYDMZFOGDV-OKOIVJNTSA-N
4.4 Canonical SMILES
CC12CCC(C(C1CCC34C2(CCC(C3)C(=C4)CO)O)(C)C(=O)O)OC(=O)C=CC5=CC=CC=C5
4.5 Isomeric SMILES
C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@]2(CC[C@H](C3)C(=C4)CO)O)(C)C(=O)O)OC(=O)/C=C/C5=CC=CC=C5
