1. Primary Information
| English name: | Parisyunnanoside B |
| CAS No.: | 945865-37-2 |
| Molecular formula: | C50H80O21 |
| Molecular weight: | 1017.2 g/mol |
| SMILES: | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)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% | 3040 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChI
InChI=1S/C50H80O21/c1-20(19-63-45-40(60)38(58)35(55)30(16-51)67-45)6-9-28-21(2)33-29(66-28)15-27-25-8-7-23-14-24(10-12-49(23,4)26(25)11-13-50(27,33)5)65-48-44(71-46-41(61)37(57)34(54)22(3)64-46)42(62)43(32(18-53)69-48)70-47-39(59)36(56)31(17-52)68-47/h7,20,22,24-27,29-48,51-62H,6,8-19H2,1-5H3/t20-,22-,24-,25+,26-,27-,29-,30+,31-,32+,33-,34-,35+,36-,37+,38-,39+,40+,41+,42-,43+,44+,45+,46-,47-,48+,49-,50-/m0/s1
4.3 InChIKey
GPJHBUPSNWTUHE-VEWPCOCASA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6C(=C(O7)CCC(C)COC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@H]6C(=C(O7)CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O
