U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C131H204N40O29S
Molecular Weight 2835.337
Optical Activity UNSPECIFIED
Defined Stereocenters 21 / 21
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [TRICOSACTIDE]

SMILES

CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC4=CNC5=C4C=CC=C5)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N7CCC[C@H]7C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC8=CC=C(O)C=C8)C(N)=O

InChI

InChIKey=OGFPDRDMMGEFOE-VELINFEKSA-N
InChI=1S/C131H204N40O29S/c1-72(2)105(124(196)150-68-102(176)152-85(30-13-17-50-132)111(183)154-86(31-14-18-51-133)112(184)155-88(34-21-54-145-129(138)139)113(185)160-93(36-23-56-147-131(142)143)128(200)171-58-25-38-101(171)123(195)169-107(74(5)6)125(197)159-87(32-15-19-52-134)117(189)167-106(73(3)4)126(198)161-94(108(137)180)60-76-39-43-80(174)44-40-76)168-122(194)100-37-24-57-170(100)127(199)92(33-16-20-53-135)153-103(177)67-149-110(182)97(63-78-65-148-84-29-12-11-28-82(78)84)164-114(186)89(35-22-55-146-130(140)141)156-118(190)96(61-75-26-9-8-10-27-75)163-120(192)98(64-79-66-144-71-151-79)165-115(187)90(47-48-104(178)179)157-116(188)91(49-59-201-7)158-121(193)99(70-173)166-119(191)95(162-109(181)83(136)69-172)62-77-41-45-81(175)46-42-77/h8-12,26-29,39-46,65-66,71-74,83,85-101,105-107,148,172-175H,13-25,30-38,47-64,67-70,132-136H2,1-7H3,(H2,137,180)(H,144,151)(H,149,182)(H,150,196)(H,152,176)(H,153,177)(H,154,183)(H,155,184)(H,156,190)(H,157,188)(H,158,193)(H,159,197)(H,160,185)(H,161,198)(H,162,181)(H,163,192)(H,164,186)(H,165,187)(H,166,191)(H,167,189)(H,168,194)(H,169,195)(H,178,179)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)/t83-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,105-,106-,107-/m0/s1

HIDE SMILES / InChI

Molecular Formula C131H204N40O29S
Molecular Weight 2835.337
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 21 / 21
E/Z Centers 14
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 10:21:41 GMT 2025
Edited
by admin
on Wed Apr 02 10:21:41 GMT 2025
Record UNII
6SPG848M4D
Record Status alternative
Record Version
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Primary Definition