1. Primary Information
| English name: | 3beta-(4-Hydroxybenzoyloxy)-21beta,29-dihydroxyserrat-14-en-24-oic acid |
| CAS No.: | 1217268-13-7 |
| Molecular formula: | C37H52O7 |
| Molecular weight: | 608.8 g/mol |
| SMILES: | CC12CCC3C(C1CCC4C(=CCC5C4(CCC(C5(C)CO)O)C)C2)(CCC(C3(C)C(=O)O)OC(=O)C6=CC=C(C=C6)O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 97.5% | 6560 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,6R,7R,8S,11R,12S,15S,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
4.2 InChI
InChI=1S/C37H52O7/c1-33-17-14-28-35(3,19-16-30(37(28,5)32(42)43)44-31(41)22-6-9-24(39)10-7-22)26(33)13-11-25-23(20-33)8-12-27-34(25,2)18-15-29(40)36(27,4)21-38/h6-10,25-30,38-40H,11-21H2,1-5H3,(H,42,43)/t25-,26-,27+,28+,29+,30-,33-,34+,35+,36+,37+/m0/s1
4.3 InChIKey
CMBKJSYUCWJEIW-CMFKGNOUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC4C(=CCC5C4(CCC(C5(C)CO)O)C)C2)(CCC(C3(C)C(=O)O)OC(=O)C6=CC=C(C=C6)O)C
4.5 Isomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)OC(=O)C6=CC=C(C=C6)O)C
