Chem
J-GLOBAL ID：200907002266575958   Nikkaji number：J2.284.955G

N-[2-[2-[Methyl[2-(1,2,3,4,5,6,10,11,14,15-decahydro-3a-azonia-12a-aza-16-oxa-12H,13H-dibenzo[de,jk]pentacene-8-yl)benzoyl]aminoacetylamino]ethoxy]ethoxyacetyl]-L-Tyr-L-Lys-L-Ser-OH

N-[2-[2-[メチル[2-(1,2,3,4,5,6,10,11,14,15-デカヒドロ-3a-アゾニア-12a-アザ-16-オキサ-12H,13H-ジベンゾ[de,jk]ペンタセン-8-イル)ベンゾイル]アミノアセチルアミノ]エトキシ]エトキシアセチル]-L-Tyr-L-Lys-L-Ser-OH
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： C59H73N7[N+]O12
Molecular formula furigana： C59-H73-N8-O12
Molecular weight： 1086.276
InChI： InChI=1S/C59H72N8O12/c1-65(33-49(70)61-22-27-77-28-29-78-35-50(71)62-47(30-36-17-19-39(69)20-18-36)57(73)63-46(16-4-5-21-60)56(72)64-48(34-68)59(75)76)58(74)41-13-3-2-12-40(41)51-44-31-37-10-6-23-66-25-8-14-42(52(37)66)54(44)79-55-43-15-9-26-67-24-7-11-38(53(43)67)32-45(51)55/h2-3,12-13,17-20,31-32,46-48,68H,4-11,14-16,21-30,33-35,60H2,1H3,(H5-,61,62,63,64,69,70,71,72,73,75,76)/p+1/t46-,47-,48-/m0/s1
InChI key： FRPDMYUJNPCWLK-QQVWZEJNSA-O
SMILES： CN(CC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)C(=O)c1ccccc1C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34
Systematic name  (3)：
  • N-[2-[2-[メチル[2-(1,2,3,4,5,6,10,11,14,15-デカヒドロ-3a-アゾニア-12a-アザ-16-オキサ-12H,13H-ジベンゾ[de,jk]ペンタセン-8-イル)ベンゾイル]アミノアセチルアミノ]エトキシ]エトキシアセチル]-L-Tyr-L-Lys-L-Ser-OH
  • 16-(2-{[({2-[2-({[(1S)-1-{[(1S)-5-アミノ-1-{[(1S)-1-カルボキシ-2-ヒドロキシエチル]カルバモイル}ペンチル]カルバモイル}-2-(4-ヒドロキシフェニル)エチル]カルバモイル}メトキシ)エトキシ]エチル}カルバモイル)メチル](メチル)カルバモイル}フェニル)-3-オキサ-9λ5,23-ジアザヘプタシクロ[17.7.1.15,9.02,17.04,15.023,27.013,28]オクタコサ-1,4,9(28),13,15,17,19(27)-ヘプタエン-9-イリウム
  • 16-(2-{[({2-[2-({[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}methoxy)ethoxy]ethyl}carbamoyl)methyl](methyl)carbamoyl}phenyl)-3-oxa-9λ5,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1,4,9(28),13,15,17,19(27)-heptaen-9-ylium
Other name (1)：
  • N-[2-[2-[Methyl[2-(1,2,3,4,5,6,10,11,14,15-decahydro-3a-azonia-12a-aza-16-oxa-12H,13H-dibenzo[de,jk]pentacene-8-yl)benzoyl]aminoacetylamino]ethoxy]ethoxyacetyl]-L-Tyr-L-Lys-L-Ser-OH
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