1. Primary Information
| English name: | Betulinic acid palmitate |
| CAS No.: | 19833-15-9 |
| Molecular formula: | C46H78O4 |
| Molecular weight: | 695.1 g/mol |
| SMILES: | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C(=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≥98% | 2560 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hexadecanoyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
4.2 InChI
InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-27-28-43(6)36(42(38,4)5)26-29-45(8)37(43)24-23-35-40-34(33(2)3)25-30-46(40,41(48)49)32-31-44(35,45)7/h34-38,40H,2,9-32H2,1,3-8H3,(H,48,49)/t34-,35+,36-,37+,38-,40+,43-,44+,45+,46-/m0/s1
4.3 InChIKey
MWHXKEDEGAOXTB-KUSSNGGKSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C(=O)O)C(=C)C)C
4.5 Isomeric SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C(=O)O)C(=C)C)C
