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Details

Stereochemistry ABSOLUTE
Molecular Formula C62H84N14O17S2
Molecular Weight 1361.544
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [UROTENSIN II]

SMILES

CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=C(O)C=C5)C(=O)N1)C(O)=O

InChI

InChIKey=YNQKMDDGZLLKHF-SYGGZGJOSA-N
InChI=1S/C62H84N14O17S2/c1-31(2)50(62(92)93)76-60(90)47-30-95-94-29-46(73-58(88)45(26-49(80)81)69-53(83)33(4)67-61(91)51(34(5)77)75-48(79)28-66-52(82)32(3)64)59(89)71-42(23-35-13-7-6-8-14-35)55(85)72-44(25-37-27-65-40-16-10-9-15-39(37)40)57(87)68-41(17-11-12-22-63)54(84)70-43(56(86)74-47)24-36-18-20-38(78)21-19-36/h6-10,13-16,18-21,27,31-34,41-47,50-51,65,77-78H,11-12,17,22-26,28-30,63-64H2,1-5H3,(H,66,82)(H,67,91)(H,68,87)(H,69,83)(H,70,84)(H,71,89)(H,72,85)(H,73,88)(H,74,86)(H,75,79)(H,76,90)(H,80,81)(H,92,93)/t32-,33-,34+,41-,42-,43-,44-,45-,46-,47-,50-,51-/m0/s1

HIDE SMILES / InChI

Molecular Formula C62H84N14O17S2
Molecular Weight 1361.544
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 10:24:57 GMT 2025
Edited
by admin
on Wed Apr 02 10:24:57 GMT 2025
Record UNII
QV99Q4C6CR
Record Status alternative
Record Version
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Primary Definition