Details
| Stereochemistry | EPIMERIC |
| Molecular Formula | C56H70N9O23S.Na |
| Molecular Weight | 1292.256 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 14 / 15 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
[Na+].CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N4C(O)[C@H](O)C[C@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@H](O)[C@@H](O)C6=CC=C(O)C(OS([O-])(=O)=O)=C6)C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)N7C[C@H](C)[C@H](O)[C@H]7C(N)=O
InChI
InChIKey=DBNWVUGZEUASHB-ZLNXTIBKSA-M
InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-20-33(62-87-39)27-7-9-29(10-8-27)53(79)65-35(21-38(70)54(65)80)51(77)59-42(26(3)66)55(81)63-24-31(67)19-34(63)50(76)61-44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)52(78)60-43(37(69)22-41(57)71)56(82)64-23-25(2)46(72)45(64)49(58)75;/h7-16,18,20,25-26,31,34-35,37-38,42-48,54,66-70,72-74,80H,4-6,17,19,21-24H2,1-3H3,(H2,57,71)(H2,58,75)(H,59,77)(H,60,78)(H,61,76)(H,83,84,85);/q;+1/p-1/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,54?;/m0./s1
| Molecular Formula | Na |
| Molecular Weight | 22.98976928 |
| Charge | 1 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
| Molecular Formula | C56H70N9O23S |
| Molecular Weight | 1269.267 |
| Charge | -1 |
| Count |
|
| Stereochemistry | EPIMERIC |
| Additional Stereochemistry | No |
| Defined Stereocenters | 14 / 15 |
| E/Z Centers | 0 |
| Optical Activity | UNSPECIFIED |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Wed Apr 02 20:19:24 GMT 2025
by
admin
on
Wed Apr 02 20:19:24 GMT 2025
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| Record UNII |
9C62ZSN8N2
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| Record Status |
Validated (UNII)
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| Record Version |
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-
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539823-82-0
Created by
admin on Wed Apr 02 20:19:24 GMT 2025 , Edited by admin on Wed Apr 02 20:19:24 GMT 2025
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9C62ZSN8N2
Created by
admin on Wed Apr 02 20:19:24 GMT 2025 , Edited by admin on Wed Apr 02 20:19:24 GMT 2025
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PRIMARY | |||
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171380930
Created by
admin on Wed Apr 02 20:19:24 GMT 2025 , Edited by admin on Wed Apr 02 20:19:24 GMT 2025
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PRIMARY |
| Related Record | Type | Details | ||
|---|---|---|---|---|
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PARENT -> SALT/SOLVATE |
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![Structure of (3S,4S)-(4R)-4,5-Dihydroxy-1-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-prolyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-3-hydroxy-4-methyl-L-prolinamide](/img/f6c02dcc-6a69-4d2e-8088-036796bda922.svg "Structure of (3S,4S)-(4R)-4,5-Dihydroxy-1-[4-[5-[4-(pentyloxy)phenyl]-3-isoxazolyl]benzoyl]-L-prolyl-L-threonyl-(4R)-4-hydroxy-L-prolyl-(4S)-4-hydroxy-4-[4-hydroxy-3-(sulfooxy)phenyl]-L-threonyl-(3R)-3-hydroxy-L-glutaminyl-3-hydroxy-4-methyl-L-prolinamide")