1. Primary Information
| English name: | No-ursodeoxycholic acid |
| CAS No.: | 401519-96-8 |
| Molecular formula: | C38H55NO10 |
| Molecular weight: | 685.8 g/mol |
| SMILES: | CC(CCC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCCCCO[N+](=O)[O-])OC)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C |
| Structural class: | |
| Other identifiers: |
2-methyl-3-(2-((4-nitrooxybutyloxy)carbonyl)vinyl)phenyl ursodeoxycholic acid ester NCX 1000 NCX-1000 NCX1000 NO-UDCA |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | 98% | 2400 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChI
InChI=1S/C38H55NO10/c1-24(28-10-11-29-36-30(16-18-38(28,29)3)37(2)17-15-27(40)22-26(37)23-31(36)41)7-13-35(43)49-32-12-8-25(21-33(32)46-4)9-14-34(42)47-19-5-6-20-48-39(44)45/h8-9,12,14,21,24,26-31,36,40-41H,5-7,10-11,13,15-20,22-23H2,1-4H3/b14-9+/t24-,26+,27-,28-,29+,30+,31+,36+,37+,38-/m1/s1
4.3 InChIKey
WTAVOESJEWSDJC-OBOLPPCUSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC1=C(C=C(C=C1)C=CC(=O)OCCCCO[N+](=O)[O-])OC)C2CCC3C2(CCC4C3C(CC5C4(CCC(C5)O)C)O)C
4.5 Isomeric SMILES
C[C@H](CCC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OCCCCO[N+](=O)[O-])OC)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
