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Tertiapin-Q 1mg

CAT: 0628-A22762-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
910044-56-3

Chemical Information

Tertiapin-Q trifluoroacetate salt
CAS Number910044-56-3
PubChem CID91977108
IUPAC Name39,42-bis(4-aminobutyl)-N-[2-[[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-28,55-bis(2-amino-2-oxoethyl)-4-(3-amino-3-oxopropyl)-52-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-16,19,22-tri(butan-2-yl)-25-(3-carbamimidamidopropyl)-7-(1H-imidazol-4-ylmethyl)-45-(1H-indol-3-ylmethyl)-3,6,9,15,18,21,24,27,30,38,41,44,47,53,56-pentadecaoxo-33,34,49,50-tetrathia-2,5,8,14,17,20,23,26,29,37,40,43,46,54,57-pentadecazatricyclo[29.16.10.010,14]heptapentacontane-36-carboxamide
Molecular FormulaC106H175N35O24S4
Molecular Weight2452.0
XLogP-6.3
Topological Polar Surface Area1080
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count35
Rotatable Bond Count51
Heavy Atom Count169
Formal Charge0
Complexity5230
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)CCCCN)CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N)C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)N)CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(C)N)CCC(=O)N)CC6=CNC=N6)C(C)CC)C(C)CC
InChI
InChI=1S/C106H175N35O24S4/c1-10-55(6)83-103(163)139-84(56(7)11-2)104(164)140-85(57(8)12-3)105(165)141-40-24-32-78(141)102(162)133-71(43-60-47-118-53-122-60)96(156)128-68(33-34-79(112)142)92(152)135-75-50-168-169-51-76(136-94(154)69(41-54(4)5)129-87(147)58(9)111)100(160)132-73(45-81(114)144)98(158)137-77(101(161)131-72(44-80(113)143)97(157)127-67(93(153)138-83)31-23-39-119-106(116)117)52-167-166-49-74(88(148)121-48-82(145)123-64(28-16-20-36-108)89(149)124-63(86(115)146)27-15-19-35-107)134-91(151)66(30-18-22-38-110)125-90(150)65(29-17-21-37-109)126-95(155)70(130-99(75)159)42-59-46-120-62-26-14-13-25-61(59)62/h13-14,25-26,46-47,53-58,63-78,83-85,120H,10-12,15-24,27-45,48-52,107-111H2,1-9H3,(H2,112,142)(H2,113,143)(H2,114,144)(H2,115,146)(H,118,122)(H,121,148)(H,123,145)(H,124,149)(H,125,150)(H,126,155)(H,127,157)(H,128,156)(H,129,147)(H,130,159)(H,131,161)(H,132,160)(H,133,162)(H,134,151)(H,135,152)(H,136,154)(H,137,158)(H,138,153)(H,139,163)(H,140,164)(H4,116,117,119)
InChIKey
GMZAXHIZSCRCHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tertiapin-Q trifluoroacetate salt
CAS: 910044-56-3
CID: 91977108
Formula: C106H175N35O24S4
MW: 2452.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2452.0
XLogP3-6.3
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count35
Rotatable Bond Count51
Exact Mass2451.2465611
Monoisotopic Mass2450.2432063
Topological Polar Surface Area1080 Ų
Heavy Atom Count169
Formal Charge0
Complexity5230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count23
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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