1. Primary Information
| English name: | [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| CAS No.: | 104109-34-4 |
| Molecular formula: | C45H74O15 |
| Molecular weight: | 855.1 g/mol |
| SMILES: | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)COC(=O)C)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% | 5760 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChI
InChI=1S/C45H74O15/c1-22-31(50)36(60-38-34(53)33(52)32(51)27(58-38)19-56-23(2)48)35(54)39(57-22)59-30-11-12-41(5)28(42(30,6)20-46)10-13-43(7)37(41)26(55-9)16-24-25-17-40(3,4)14-15-45(25,21-47)29(49)18-44(24,43)8/h16,22,25-39,46-47,49-54H,10-15,17-21H2,1-9H3/t22-,25+,26-,27-,28-,29+,30+,31+,32-,33+,34-,35-,36+,37-,38+,39+,41+,42+,43-,44-,45-/m1/s1
4.3 InChIKey
YWFIVTGCHSKNBH-USPJHGJQSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C(C=C5C4(CC(C6(C5CC(CC6)(C)C)CO)O)C)OC)C)C)O)OC7C(C(C(C(O7)COC(=O)C)O)O)O)O
4.5 Isomeric SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)O
