1. Primary Information
| English name: | CID 133561883 |
| CAS No.: | 1422506-51-1 |
| Molecular formula: | C28H34N2O7 |
| Molecular weight: | 510.6 g/mol |
| SMILES: | CC=C1C2CC3C4=C(CC(C2C=CC(=O)C)N3C1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥96.5% | 5120 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[(1S,12S,14S,15E,16R)-15-ethylidene-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]but-3-en-2-one
4.2 InChI
InChI=1S/C28H34N2O7/c1-3-14-17-10-21-23-18(15-6-4-5-7-19(15)29-23)11-20(16(17)9-8-13(2)32)30(21)27(14)37-28-26(35)25(34)24(33)22(12-31)36-28/h3-9,16-17,20-22,24-29,31,33-35H,10-12H2,1-2H3/b9-8?,14-3+/t16?,17-,20+,21+,22-,24-,25+,26-,27-,28+/m1/s1
4.3 InChIKey
WJIXKXVKQDQVFT-IIKJYRLQSA-N
4.4 Canonical SMILES
CC=C1C2CC3C4=C(CC(C2C=CC(=O)C)N3C1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
4.5 Isomeric SMILES
C/C=C/1\[C@H]2C[C@H]3C4=C(C[C@@H](C2C=CC(=O)C)N3[C@@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4
