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Details

Stereochemistry ABSOLUTE
Molecular Formula C31H47N7O14
Molecular Weight 741.7434
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PENDETIDE

SMILES

NCC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CC(O)=O)C(O)=O

InChI

InChIKey=ZMEWRPBAQVSBBB-GOTSBHOMSA-N
InChI=1S/C31H47N7O14/c32-14-24(40)34-23(13-20-4-6-21(39)7-5-20)30(50)35-22(31(51)52)3-1-2-8-33-25(41)15-37(17-27(44)45)11-9-36(16-26(42)43)10-12-38(18-28(46)47)19-29(48)49/h4-7,22-23,39H,1-3,8-19,32H2,(H,33,41)(H,34,40)(H,35,50)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,51,52)/t22-,23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C31H47N7O14
Molecular Weight 741.7434
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
60C8D1C9UJ
Record Status Validated (UNII)
Record Version