Chem
J-GLOBAL ID：200907045200178398
Nikkaji number：J2.124.217I
N-[3-[2-(27-Mercapto-7,10,13,16-tetraoxaheptacosane-1-yl)-1,4-dioxo-5,8-dihydro-5,8-methanonaphthalene-6-yl]propionyl]-Gly-Arg-Gly-Asp-Ser-NH2
N-[3-[2-(27-メルカプト-7,10,13,16-テトラオキサヘプタコサン-1-イル)-1,4-ジオキソ-5,8-ジヒドロ-5,8-メタノナフタレン-6-イル]プロピオニル]-Gly-Arg-Gly-Asp-Ser-NH2
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C54H87N9O15S
Molecular formula furigana： C54-H87-N9-O15-S
Molecular weight： 1134.400
InChI：
InChI=1S/C54H87N9O15S/c55-51(72)42(35-64)63-53(74)41(32-47(69)70)62-46(68)34-60-52(73)40(16-14-19-58-54(56)57)61-45(67)33-59-44(66)18-17-36-29-38-30-39(36)49-43(65)31-37(50(71)48(38)49)15-10-6-8-12-21-76-23-25-78-27-26-77-24-22-75-20-11-7-4-2-1-3-5-9-13-28-79/h29,31,38-42,64,79H,1-28,30,32-35H2,(H2,55,72)(H,59,66)(H,60,73)(H,61,67)(H,62,68)(H,63,74)(H,69,70)(H4,56,57,58)/t38?,39?,40-,41-,42-/m0/s1
InChI key：
XUYFPIFGCSNJTJ-PBSUSWDGSA-N
SMILES：
NC(=N)NCCC[C@H](NC(=O)CNC(=O)CCC1=CC2CC1C1=C2C(=O)C(=CC1=O)CCCCCCOCCOCCOCCOCCCCCCCCCCCS)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N
Systematic name (3)：
- N-[3-[2-(27-メルカプト-7,10,13,16-テトラオキサヘプタコサン-1-イル)-1,4-ジオキソ-5,8-ジヒドロ-5,8-メタノナフタレン-6-イル]プロピオニル]-Gly-Arg-Gly-Asp-Ser-NH2
- (3S)-3-{2-[(2S)-5-カルバムイミドアミド-2-(2-{3-[3,6-ジオキソ-4-(27-スルファニル-7,10,13,16-テトラオキサヘプタコサン-1-イル)トリシクロ[6.2.1.02,7]ウンデカ-2(7),4,9-トリエン-9-イル]プロパンアミド}アセトアミド)ペンタンアミド]アセトアミド}-3-{[(1S)-1-カルバモイル-2-ヒドロキシエチル]カルバモイル}プロパン酸
- (3S)-3-{2-[(2S)-5-carbamimidamido-2-(2-{3-[3,6-dioxo-4-(27-sulfanyl-7,10,13,16-tetraoxaheptacosan-1-yl)tricyclo[6.2.1.02,7]undeca-2(7),4,9-trien-9-yl]propanamido}acetamido)pentanamido]acetamido}-3-{[(1S)-1-carbamoyl-2-hydroxyethyl]carbamoyl}propanoic acid
- N-[3-[2-(27-Mercapto-7,10,13,16-tetraoxaheptacosane-1-yl)-1,4-dioxo-5,8-dihydro-5,8-methanonaphthalene-6-yl]propionyl]-Gly-Arg-Gly-Asp-Ser-NH2
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