1. Primary Information
| English name: | Scillascilloside B-1 |
| CAS No.: | 2023822-41-3 |
| Molecular formula: | C40H64O13 |
| Molecular weight: | 752.9 g/mol |
| SMILES: | CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)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% | 5520 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-4-(hydroxymethyl)-4,4',10,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
4.2 InChI
InChI=1S/C40H64O13/c1-7-23(42)25-16-20(2)40(53-25)15-14-38(5)22-8-9-27-36(3,21(22)10-13-39(38,40)6)12-11-28(37(27,4)19-41)52-35-33(48)31(46)30(45)26(51-35)18-50-34-32(47)29(44)24(43)17-49-34/h20,24-35,41,43-48H,7-19H2,1-6H3/t20-,24+,25+,26-,27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+/m1/s1
4.3 InChIKey
RZAQKUZJRMZPFB-LNRNUTARSA-N
4.4 Canonical SMILES
CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C)C)C
4.5 Isomeric SMILES
CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)C)C)C)C
