1. Primary Information
| English name: | (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-(acetyloxy)-2-[(acetyloxy)methyl]-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-en-1-yl)-6-oxo-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-1(20)-ene-17-carboxylate |
| CAS No.: | 215160-96-6 |
| Molecular formula: | C40H56O15 |
| Molecular weight: | 776.9 g/mol |
| SMILES: | CC(=CC(=O)CC1C2C(CC3(C2(C(CC4C3=CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)COC(=O)C)OC1=O)C |
| Structural class: | |
| Other identifiers: |
- |
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
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-9,13,17-trimethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylate
4.2 InChI
InChI=1S/C40H56O15/c1-18(2)12-21(44)13-22-30-25(53-34(22)49)15-40(17-51-19(3)42)23-8-9-27-37(5,24(23)14-28(45)39(30,40)7)11-10-29(52-20(4)43)38(27,6)36(50)55-35-33(48)32(47)31(46)26(16-41)54-35/h8,12,22,24-33,35,41,45-48H,9-11,13-17H2,1-7H3/t22-,24+,25+,26-,27-,28+,29-,30-,31-,32+,33-,35+,37-,38+,39+,40+/m1/s1
4.3 InChIKey
CNBPSPDNZJNBAZ-RWOCPONYSA-N
4.4 Canonical SMILES
CC(=CC(=O)CC1C2C(CC3(C2(C(CC4C3=CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)C)O)C)COC(=O)C)OC1=O)C
4.5 Isomeric SMILES
CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2([C@H](C[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)C)O)C)COC(=O)C)OC1=O)C
