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Details

Stereochemistry ABSOLUTE
Molecular Formula C52H74N16O15S2.2C2H4O2.5H2O
Molecular Weight 1437.552
Optical Activity UNSPECIFIED
Defined Stereocenters 8 / 8
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [TERLIPRESSIN ACETATE]

SMILES

O.O.O.O.O.CC(O)=O.CC(O)=O.[H][C@@]2(CC1=CC=CC=C1)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)CNC(=O)CNC(=O)CN

InChI

InChIKey=MLECZWUGJYWVAV-NSECCGHPSA-N
InChI=1S/C52H74N16O15S2.2C2H4O2.5H2O/c53-17-5-4-9-31(45(76)60-23-41(57)72)63-51(82)38-10-6-18-68(38)52(83)37-27-85-84-26-36(61-44(75)25-59-43(74)24-58-42(73)22-54)50(81)65-34(20-29-11-13-30(69)14-12-29)48(79)64-33(19-28-7-2-1-3-8-28)47(78)62-32(15-16-39(55)70)46(77)66-35(21-40(56)71)49(80)67-37;2*1-2(3)4;;;;;/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H,58,73)(H,59,74)(H,60,76)(H,61,75)(H,62,78)(H,63,82)(H,64,79)(H,65,81)(H,66,77)(H,67,80);2*1H3,(H,3,4);5*1H2/t31-,32-,33-,34-,35-,36-,37-,38-;;;;;;;/m0......./s1

HIDE SMILES / InChI

Molecular Formula C52H74N16O15S2
Molecular Weight 1227.372
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 8 / 8
E/Z Centers 3
Optical Activity UNSPECIFIED

Molecular Formula C2H4O2
Molecular Weight 60.052
Charge 0
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

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:15:22 GMT 2023
Edited
by admin
on Sat Dec 16 15:15:22 GMT 2023
Record UNII
4U092XZF0K
Record Status alternative
Record Version
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Primary Definition