TRICOSACTIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6SPG848M4D

Structure

InChI Key OGFPDRDMMGEFOE-VELINFEKSA-N
Smiles CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)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](Cc8ccc(O)cc8)C(N)=O
InChI
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C131H204N40O29S1
Molecular Weight 2833.54
AlogP 9.3
Hydrogen Bond Acceptor 38.0
Hydrogen Bond Donor 43.0
Number of Rotational Bond 92.0
Polar Surface Area 1214.99
Heavy Atoms 201.0

Cross References

Resources Reference
CAS NUMBER 20282-58-0
NORMAN SUSDAT
FDA SRS 6SPG848M4D
CONTENTS