1. Primary Information
| English name: | - |
| CAS No.: | 1033593-12-2 |
| Molecular formula: | - |
| Molecular weight: | - g/mol |
| SMILES: | - |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | HPLC≥98% | 3520 | 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,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S)-3,4-dihydroxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
4.2 InChI
InChI=1S/C64H102O33/c1-24-34(69)40(75)47(95-52-45(80)41(76)46(25(2)90-52)94-50-42(77)37(72)31(20-86-50)93-55-48(81)64(85,23-88-55)22-87-51-43(78)38(73)35(70)29(18-65)91-51)54(89-24)97-57(84)62-13-12-58(3,4)16-27(62)26-8-9-32-59(5)17-28(68)49(96-53-44(79)39(74)36(71)30(19-66)92-53)61(7,56(82)83)33(59)10-11-60(32,6)63(26,21-67)15-14-62/h8,24-25,27-55,65-81,85H,9-23H2,1-7H3,(H,82,83)/t24-,25-,27-,28-,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+,52-,53-,54-,55-,59+,60+,61-,62-,63-,64+/m0/s1
4.3 InChIKey
MEJLHBIJJUJKRK-PWJMFAQSSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)OC1C(C(CO1)(COC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O
4.5 Isomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O[C@H]1[C@@H]([C@](CO1)(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O
