Details
| Stereochemistry | ABSOLUTE |
| Molecular Formula | 2C25H33FN3O7S.Ca |
| Molecular Weight | 1117.296 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 4 / 4 |
| E/Z Centers | 2 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
[Ca++].CC(C)C1=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(=NC(=N1)N(C)S(=O)(=O)CC(C)(C)O)C2=CC=C(F)C=C2.CC(C)C3=C(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)C(=NC(=N3)N(C)S(=O)(=O)CC(C)(C)O)C4=CC=C(F)C=C4
InChI
InChIKey=SMYOVFJEKJPZQC-YFPLZLEBSA-L
InChI=1S/2C25H34FN3O7S.Ca/c2*1-15(2)22-20(11-10-18(30)12-19(31)13-21(32)33)23(16-6-8-17(26)9-7-16)28-24(27-22)29(5)37(35,36)14-25(3,4)34;/h2*6-11,15,18-19,30-31,34H,12-14H2,1-5H3,(H,32,33);/q;;+2/p-2/b2*11-10+;/t2*18-,19-;/m11./s1
| Molecular Formula | C25H33FN3O7S |
| Molecular Weight | 538.609 |
| Charge | -1 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 2 / 2 |
| E/Z Centers | 1 |
| Optical Activity | UNSPECIFIED |
| Molecular Formula | Ca |
| Molecular Weight | 40.078 |
| Charge | 2 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Wed Apr 02 20:54:08 GMT 2025
by
admin
on
Wed Apr 02 20:54:08 GMT 2025
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| Record UNII |
WE53Q3EA43
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| Record Status |
Validated (UNII)
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| Record Version |
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-
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WE53Q3EA43
Created by
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1606026
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1714147-47-3
Created by
admin on Wed Apr 02 20:54:08 GMT 2025 , Edited by admin on Wed Apr 02 20:54:08 GMT 2025
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71315656
Created by
admin on Wed Apr 02 20:54:08 GMT 2025 , Edited by admin on Wed Apr 02 20:54:08 GMT 2025
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| Related Record | Type | Details | ||
|---|---|---|---|---|
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PARENT -> SALT/SOLVATE |
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![Structure of (3R,5S,6E)-7-[4-(4-Fluorophenyl)-2-[[(2-hydroxy-2-methylpropyl)sulfonyl]methylamino]-6-(1-methylethyl)-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid](/img/7e265bf0-34b9-4ef5-ab41-f9b7d1f61929.svg "Structure of (3R,5S,6E)-7-[4-(4-Fluorophenyl)-2-[[(2-hydroxy-2-methylpropyl)sulfonyl]methylamino]-6-(1-methylethyl)-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic acid")