1. Primary Information
| English name: | Rubuminatus B |
| CAS No.: | 1772614-25-1 |
| Molecular formula: | C29H44O5 |
| Molecular weight: | 472.7 g/mol |
| SMILES: | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(=O)C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O |
| Structural class: | |
| Other identifiers: |
rubuminatus B |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97.5% | 6320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,3aR,5aR,5bS,7aS,10R,11R,11aS,13aS,13bR)-1,11-dihydroxy-3,3,5a,5b,10,11,13b-heptamethyl-2-oxo-1,3a,4,5,6,7,8,9,10,11a,13,13a-dodecahydrocyclopenta[a]chrysene-7a-carboxylic acid
4.2 InChI
InChI=1S/C29H44O5/c1-16-10-13-29(23(32)33)15-14-25(4)17(20(29)28(16,7)34)8-9-19-26(25,5)12-11-18-24(2,3)21(30)22(31)27(18,19)6/h8,16,18-20,22,31,34H,9-15H2,1-7H3,(H,32,33)/t16-,18+,19+,20-,22-,25-,26-,27+,28-,29+/m1/s1
4.3 InChIKey
POCWRVXNEZTNFG-DHPJYEEJSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(=O)C5(C)C)O)C)C)C2C1(C)O)C)C(=O)O
4.5 Isomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C(=O)C5(C)C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
