Chem
J-GLOBAL ID:200907001477954118   Nikkaji number:J1.642.851E

N-[2,2-Dimethyl-5-[[3-[3-(2-nitro-1-imidazolyl)propylamino]-3-oxopropoxy]methyl]-1,3-dioxane-5-yl]-4,6,8,10-tetrakis[[5-[[3-[3-(2-nitro-1-imidazolyl)propylamino]-3-oxopropoxy]methyl]-1,3-dioxane-5-yl]carbamoyl]-12,14,16-tris[[1,1-bis(hydroxymethyl)-2-(3-iodopropoxy)ethyl]carbamoyl]-17-(dodecylthio)heptadecanamide

N-[2,2-ジメチル-5-[[3-[3-(2-ニトロ-1-イミダゾリル)プロピルアミノ]-3-オキソプロポキシ]メチル]-1,3-ジオキサン-5-イル]-4,6,8,10-テトラキス[[5-[[3-[3-(2-ニトロ-1-イミダゾリル)プロピルアミノ]-3-オキソプロポキシ]メチル]-1,3-ジオキサン-5-イル]カルバモイル]-12,14,16-トリス[[1,1-ビス(ヒドロキシメチル)-2-(3-ヨードプロポキシ)エチル]カルバモイル]-17-(ドデシルチオ)ヘプタデカンアミド
Substance type:
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
Molecular formula: C129H209I3N23[N+]5O42[O-]5S
Molecular formula furigana: C129-H209-I3-N28-O47-S
Molecular weight: 3317.010
InChI: InChI=1S/C129H209I3N28O47S/c1-4-5-6-7-8-9-10-11-12-13-60-208-67-102(115(179)146-124(72-165,73-166)76-192-54-16-31-132)66-101(111(175)145-123(70-163,71-164)75-191-53-15-30-131)65-98(110(174)144-122(68-161,69-162)74-190-52-14-29-130)63-100(114(178)150-128(88-204-95-205-89-128)80-196-58-27-106(170)136-35-20-45-154-50-40-141-119(154)159(186)187)64-99(113(177)149-127(86-202-94-203-87-127)79-195-57-26-105(169)135-34-19-44-153-49-39-140-118(153)158(184)185)62-97(112(176)148-126(84-200-93-201-85-126)78-194-56-25-104(168)134-33-18-43-152-48-38-139-117(152)157(182)183)61-96(109(173)147-125(82-198-92-199-83-125)77-193-55-24-103(167)133-32-17-42-151-47-37-138-116(151)156(180)181)22-23-108(172)143-129(90-206-121(2,3)207-91-129)81-197-59-28-107(171)137-36-21-46-155-51-41-142-120(155)160(188)189/h37-41,47-51,96-102,161-166H,4-36,42-46,52-95H2,1-3H3,(H,133,167)(H,134,168)(H,135,169)(H,136,170)(H,137,171)(H,143,172)(H,144,174)(H,145,175)(H,146,179)(H,147,173)(H,148,176)(H,149,177)(H,150,178)
InChI key: JOVNGMQTHMHWDP-UHFFFAOYSA-N
SMILES: CCCCCCCCCCCCSCC(CC(CC(CC(CC(CC(CC(CCC(=O)NC1(COCCC(=O)NCCCn2ccnc2[N+](=O)[O-])COC(C)(C)OC1)C(=O)NC1(COCCC(=O)NCCCn2ccnc2[N+](=O)[O-])COCOC1)C(=O)NC1(COCCC(=O)NCCCn2ccnc2[N+](=O)[O-])COCOC1)C(=O)NC1(COCCC(=O)NCCCn2ccnc2[N+](=O)[O-])COCOC1)C(=O)NC1(COCCC(=O)NCCCn2ccnc2[N+](=O)[O-])COCOC1)C(=O)NC(CO)(CO)COCCCI)C(=O)NC(CO)(CO)COCCCI)C(=O)NC(CO)(CO)COCCCI
Systematic name  (1):
  • N-[2,2-ジメチル-5-[[3-[3-(2-ニトロ-1-イミダゾリル)プロピルアミノ]-3-オキソプロポキシ]メチル]-1,3-ジオキサン-5-イル]-4,6,8,10-テトラキス[[5-[[3-[3-(2-ニトロ-1-イミダゾリル)プロピルアミノ]-3-オキソプロポキシ]メチル]-1,3-ジオキサン-5-イル]カルバモイル]-12,14,16-トリス[[1,1-ビス(ヒドロキシメチル)-2-(3-ヨードプロポキシ)エチル]カルバモイル]-17-(ドデシルチオ)ヘプタデカンアミド
Other name (1):
  • N-[2,2-Dimethyl-5-[[3-[3-(2-nitro-1-imidazolyl)propylamino]-3-oxopropoxy]methyl]-1,3-dioxane-5-yl]-4,6,8,10-tetrakis[[5-[[3-[3-(2-nitro-1-imidazolyl)propylamino]-3-oxopropoxy]methyl]-1,3-dioxane-5-yl]carbamoyl]-12,14,16-tris[[1,1-bis(hydroxymethyl)-2-(3-iodopropoxy)ethyl]carbamoyl]-17-(dodecylthio)heptadecanamide
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