1. Primary Information
| English name: | cucurbitacin A 2-O-beta-D-glucopyranoside |
| CAS No.: | 1135141-76-2 |
| Molecular formula: | C38H56O14 |
| Molecular weight: | 736.8 g/mol |
| SMILES: | CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C)O)O |
| 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
[(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate
4.2 InChI
InChI=1S/C38H56O14/c1-18(41)52-33(2,3)12-11-25(43)37(8,49)30-21(42)14-35(6)24-10-9-19-20(38(24,17-40)26(44)15-36(30,35)7)13-22(31(48)34(19,4)5)50-32-29(47)28(46)27(45)23(16-39)51-32/h9,11-12,20-24,27-30,32,39-40,42,45-47,49H,10,13-17H2,1-8H3/b12-11+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1
4.3 InChIKey
BTKXYYIQKCDSPF-XNCXWTMSSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)CO)C)C)O)O
4.5 Isomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)C)C)O)O
