U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C140H219N29O54S2
Molecular Weight 3236.5365
Optical Activity UNSPECIFIED
Defined Stereocenters 28 / 28
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of FcIII-GN3

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CNC4=CC=CC=C34)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC5=CNC6=CC=CC=C56)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC1=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCCC7=CN(CCOCCOCCOCC(=O)NCC(=O)NC(COCCC(=O)NCCOCCOCCO[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8NC(C)=O)(COCCC(=O)NCCOCCOCCO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(C)=O)COCCC(=O)NCCOCCOCCO[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10NC(C)=O)N=N7

InChI

InChIKey=HCIURZCYAMATMB-QKJPMHATSA-N
InChI=1S/C140H219N29O54S2/c1-77(2)55-94-127(196)149-64-109(181)155-93(23-24-112(184)185)128(197)159-95(56-78(3)4)133(202)164-114(79(5)6)136(205)161-97(58-86-62-147-92-21-15-13-19-90(86)92)130(199)163-101(135(204)165-115(81(8)173)125(141)194)72-225-224-71-100(134(203)151-80(7)126(195)157-96(57-85-61-146-91-20-14-12-18-89(85)91)129(198)160-98(131(200)158-94)59-88-63-142-76-150-88)162-132(201)99(60-113(186)187)156-108(180)22-16-17-87-66-169(168-167-87)31-38-209-42-46-210-47-48-214-70-111(183)148-65-110(182)166-140(73-215-32-25-105(177)143-28-35-206-39-43-211-49-52-218-137-116(152-82(9)174)122(191)119(188)102(67-170)221-137,74-216-33-26-106(178)144-29-36-207-40-44-212-50-53-219-138-117(153-83(10)175)123(192)120(189)103(68-171)222-138)75-217-34-27-107(179)145-30-37-208-41-45-213-51-54-220-139-118(154-84(11)176)124(193)121(190)104(69-172)223-139/h12-15,18-21,61-63,66,76-81,93-104,114-124,137-139,146-147,170-173,188-193H,16-17,22-60,64-65,67-75H2,1-11H3,(H2,141,194)(H,142,150)(H,143,177)(H,144,178)(H,145,179)(H,148,183)(H,149,196)(H,151,203)(H,152,174)(H,153,175)(H,154,176)(H,155,181)(H,156,180)(H,157,195)(H,158,200)(H,159,197)(H,160,198)(H,161,205)(H,162,201)(H,163,199)(H,164,202)(H,165,204)(H,166,182)(H,184,185)(H,186,187)/t80-,81+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,114-,115-,116+,117+,118+,119-,120-,121-,122+,123+,124+,137+,138+,139+/m0/s1

HIDE SMILES / InChI

Molecular Formula C140H219N29O54S2
Molecular Weight 3236.5365
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 28 / 28
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
XA4DJY3VBE
Record Status FAILED
Record Version