Details
Stereochemistry | EPIMERIC |
Molecular Formula | 2C58H87N13O20.3Ca.2H.14H2O |
Molecular Weight | 2947.237 |
Optical Activity | UNSPECIFIED |
Defined Stereocenters | 24 / 26 |
E/Z Centers | 2 |
Charge | 0 |
SHOW SMILES / InChI
SMILES
[H+].[H+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Ca++].[Ca++].[Ca++].[H]N([C@@H](CC([O-])=O)C(=O)NCC(=O)N[C@H]([C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@H](C)[C@]2([H])NC(=O)[C@@]3([H])CCCCN3C2=O)C(=O)CNC(=O)[C@H](CC([O-])=O)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)NC(=O)C\C=C\CCCCCC(C)CC)C(C)C([O-])=O.[H]N([C@@H](CC([O-])=O)C(=O)NCC(=O)N[C@H]([C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N4CCC[C@@]4([H])C(=O)N[C@@H](C)[C@]5([H])NC(=O)[C@@]6([H])CCCCN6C5=O)C(=O)CNC(=O)[C@H](CC([O-])=O)NC(=O)[C@@H](NC(=O)[C@H](CC([O-])=O)NC(=O)C\C=C\CCCCCC(C)CC)C(C)C([O-])=O
InChI
InChIKey=UVLNWXGLWVMUGD-AKDFLIFVSA-H
InChI=1S/2C58H91N13O20.3Ca.14H2O/c2*1-8-30(4)18-13-11-9-10-12-14-21-39(72)63-36(26-44(79)80)51(83)68-46(31(5)58(90)91)54(86)65-35(25-43(77)78)50(82)60-27-40(73)64-34(24-42(75)76)49(81)61-28-41(74)66-47(32(6)59)55(87)67-45(29(2)3)56(88)71-23-17-20-38(71)52(84)62-33(7)48-57(89)70-22-16-15-19-37(70)53(85)69-48;;;;;;;;;;;;;;;;;/h2*12,14,29-38,45-48H,8-11,13,15-28,59H2,1-7H3,(H,60,82)(H,61,81)(H,62,84)(H,63,72)(H,64,73)(H,65,86)(H,66,74)(H,67,87)(H,68,83)(H,69,85)(H,75,76)(H,77,78)(H,79,80)(H,90,91);;;;14*1H2/q;;3*+2;;;;;;;;;;;;;;/p-6/b2*14-12+;;;;;;;;;;;;;;;;;/t2*30?,31-,32+,33+,34+,35+,36+,37-,38+,45+,46+,47-,48+;;;;;;;;;;;;;;;;;/m11................./s1
Molecular Formula | H |
Molecular Weight | 1.0079 |
Charge | 1 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
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 |
Molecular Formula | H2O |
Molecular Weight | 18.0153 |
Charge | 0 |
Count |
|
Stereochemistry | ACHIRAL |
Additional Stereochemistry | No |
Defined Stereocenters | 0 / 0 |
E/Z Centers | 0 |
Optical Activity | NONE |
Molecular Formula | C58H87N13O20 |
Molecular Weight | 1286.3865 |
Charge | -4 |
Count |
|
Stereochemistry | EPIMERIC |
Additional Stereochemistry | No |
Defined Stereocenters | 12 / 13 |
E/Z Centers | 1 |
Optical Activity | UNSPECIFIED |
Approval Year
Substance Class |
Chemical
Created
by
admin
on
Edited
Fri Dec 15 15:58:44 GMT 2023
by
admin
on
Fri Dec 15 15:58:44 GMT 2023
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Record UNII |
S0NID0OHJY
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Record Status |
Validated (UNII)
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Record Version |
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-
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Classification Tree | Code System | Code | ||
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NCI_THESAURUS |
C28394
Created by
admin on Fri Dec 15 15:58:44 GMT 2023 , Edited by admin on Fri Dec 15 15:58:44 GMT 2023
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C80850
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215-775-2
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DBSALT002943
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SUB00441MIG
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100000085132
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DTXSID70161415
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S0NID0OHJY
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admin on Fri Dec 15 15:58:44 GMT 2023 , Edited by admin on Fri Dec 15 15:58:44 GMT 2023
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1405-31-8
Created by
admin on Fri Dec 15 15:58:44 GMT 2023 , Edited by admin on Fri Dec 15 15:58:44 GMT 2023
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145925531
Created by
admin on Fri Dec 15 15:58:44 GMT 2023 , Edited by admin on Fri Dec 15 15:58:44 GMT 2023
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PRIMARY |