1. Primary Information
| English name: | Minisecolide D |
| CAS No.: | 1967030-78-9 |
| Molecular formula: | C28H38O9 |
| Molecular weight: | 518.6 g/mol |
| SMILES: | CC1=C(C(=O)OC(C1)C2(C3CCC4(C5CC(C6(CC=CC(=O)C6(C5CCC3(O4)C(O2)O)C)O)O)O)C)C |
| Structural class: | |
| Other identifiers: |
- |
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
(1R,4S,5R,10R,11R,13R,14R,17R,18R,20S)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one
4.2 InChI
InChI=1S/C28H38O9/c1-14-12-21(35-22(31)15(14)2)25(4)18-8-11-28(34)17-13-20(30)27(33)9-5-6-19(29)24(27,3)16(17)7-10-26(18,37-28)23(32)36-25/h5-6,16-18,20-21,23,30,32-34H,7-13H2,1-4H3/t16-,17+,18+,20+,21+,23-,24-,25+,26+,27-,28+/m0/s1
4.3 InChIKey
IMULXTBMUIFZIR-VJIDNEPVSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C2(C3CCC4(C5CC(C6(CC=CC(=O)C6(C5CCC3(O4)C(O2)O)C)O)O)O)C)C
4.5 Isomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4([C@@H]5C[C@H]([C@]6(CC=CC(=O)[C@@]6([C@H]5CC[C@]3(O4)[C@H](O2)O)C)O)O)O)C)C
