Chem
J-GLOBAL ID：200907003432006017   Nikkaji number：J534.419K

N-[[[(5S)-5α-[(4-Methylamino-3-O-β-D-xylopyranosyl-4,6-dideoxy-β-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6β,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen]-2-yl]carbonyl]-L-Asp-OH

N-[[[(5S)-5α-[(4-メチルアミノ-3-O-β-D-キシロピラノシル-4,6-ジデオキシ-β-D-ガラクトピラノシル)オキシ]-5,6,8,13-テトラヒドロ-1,6β,9,14-テトラヒドロキシ-11-メトキシ-3-メチル-8,13-ジオキソベンゾ[a]ナフタセン]-2-イル]カルボニル]-L-Asp-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： C41H44N2O20
Molecular formula furigana： C41-H44-N2-O20
Molecular weight： 884.797
InChI： InChI=1S/C41H44N2O20/c1-11-5-17-25(32(52)22(11)38(56)43-18(39(57)58)9-21(46)47)24-15(8-16-26(33(24)53)29(49)14-6-13(59-4)7-19(44)23(14)28(16)48)30(50)36(17)62-41-35(55)37(27(42-3)12(2)61-41)63-40-34(54)31(51)20(45)10-60-40/h5-8,12,18,20,27,30-31,34-37,40-42,44-45,50-55H,9-10H2,1-4H3,(H,43,56)(H,46,47)(H,57,58)/t12-,18+,20-,27+,30+,31+,34-,35-,36+,37+,40+,41+/m1/s1
InChI key： YUTNIEIICDXLGV-WPXMEMIISA-N
SMILES： CN[C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3c3c(O)c(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • N-[[[(5S)-5α-[(4-メチルアミノ-3-O-β-D-キシロピラノシル-4,6-ジデオキシ-β-D-ガラクトピラノシル)オキシ]-5,6,8,13-テトラヒドロ-1,6β,9,14-テトラヒドロキシ-11-メトキシ-3-メチル-8,13-ジオキソベンゾ[a]ナフタセン]-2-イル]カルボニル]-L-Asp-OH
  • (2S)-2-{[(10S,11S)-2,5,11,17-テトラヒドロキシ-10-{[(2S,3R,4S,5S,6R)-3-ヒドロキシ-6-メチル-5-(メチルアミノ)-4-{[(2S,3R,4S,5R)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-19-メトキシ-7-メチル-15,22-ジオキソペンタシクロ[12.8.0.03,12.04,9.016,21]ドコサ-1(14),2,4,6,8,12,16,18,20-ノナエン-6-イル]ホルムアミド}ブタン二酸
  • (2S)-2-{[(10S,11S)-2,5,11,17-tetrahydroxy-10-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),2,4,6,8,12,16,18,20-nonaen-6-yl]formamido}butanedioic acid
Other name (1)：
  • N-[[[(5S)-5α-[(4-Methylamino-3-O-β-D-xylopyranosyl-4,6-dideoxy-β-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6β,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen]-2-yl]carbonyl]-L-Asp-OH
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