1. Primary Information
| English name: | 10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid |
| CAS No.: | 1822332-33-1 |
| Molecular formula: | C27H34O12 |
| Molecular weight: | 550.6 g/mol |
| SMILES: | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)O)O)O)C)O |
| Structural class: | |
| Other identifiers: |
bruceantinol B |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 2560 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid
4.2 InChI
InChI=1S/C27H34O12/c1-10(24(3,4)36)6-15(29)39-18-20-26-9-37-27(20,23(34)35)21(32)17(31)19(26)25(5)8-13(28)16(30)11(2)12(25)7-14(26)38-22(18)33/h6,12,14,17-21,30-32,36H,7-9H2,1-5H3,(H,34,35)/b10-6+
4.3 InChIKey
VMAQZPRBCBVUAH-UXBLZVDNSA-N
4.4 Canonical SMILES
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)(C)O)(OC5)C(=O)O)O)O)C)O
4.5 Isomeric SMILES
CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)(C)O)(OC5)C(=O)O)O)O)C)O
