Chem
J-GLOBAL ID：201807000541392890
Nikkaji number：J3.693.416F
5-[[4α-[4-[9-[[(R)-2-[(S)-4-Carboxy-4-aminobutyrylamino]-3-oxo-3-(carboxymethylamino)propyl]thio]-10,10-dimethyl-3,6-diamino-9,10-dihydro-10-silaanthracene-9-yl]-3-methylbenzoylamino]cyclohexane-1β-yl]aminocarbonyl]-2-[3-(dimethylamino)-6-(dimethyliminio)-6H-xanthene-9-yl]benzoic acid 1-methyl ester
5-[[4α-[4-[9-[[(R)-2-[(S)-4-カルボキシ-4-アミノブチリルアミノ]-3-オキソ-3-(カルボキシメチルアミノ)プロピル]チオ]-10,10-ジメチル-3,6-ジアミノ-9,10-ジヒドロ-10-シラアントラセン-9-イル]-3-メチルベンゾイルアミノ]シクロヘキサン-1β-イル]アミノカルボニル]-2-[3-(ジメチルアミノ)-6-(ジメチルイミニオ)-6H-キサンテン-9-イル]安息香酸1-メチル
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： C65H74N8[N+]O11SSi
Molecular formula furigana： C65-H74-N9-O11-S-SI
Molecular weight： 1217.500
InChI：
InChI=1S/C65H73N9O11SSi/c1-35-27-36(10-22-48(35)65(49-23-11-38(66)29-55(49)87(7,8)56-30-39(67)12-24-50(56)65)86-34-52(62(80)69-33-58(76)77)72-57(75)26-25-51(68)63(81)82)60(78)70-40-13-15-41(16-14-40)71-61(79)37-9-19-44(47(28-37)64(83)84-6)59-45-20-17-42(73(2)3)31-53(45)85-54-32-43(74(4)5)18-21-46(54)59/h9-12,17-24,27-32,40-41,51-52H,13-16,25-26,33-34,66-68H2,1-8H3,(H5-,69,70,71,72,75,76,77,78,79,80,81,82)/p+1/t40-,41-,51-,52-/m0/s1
InChI key：
RKALEDHBRPULRF-ZNSXIMDZSA-O
SMILES：
COC(=O)c1cc(ccc1c1c2ccc(cc2oc2cc(=[N+](C)C)ccc12)N(C)C)C(=O)N[C@H]1CC[C@@H](CC1)NC(=O)c1ccc(c(C)c1)C1(SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)c2ccc(N)cc2[Si](C)(C)c2cc(N)ccc12
Systematic name (3)：
- 5-[[4α-[4-[9-[[(R)-2-[(S)-4-カルボキシ-4-アミノブチリルアミノ]-3-オキソ-3-(カルボキシメチルアミノ)プロピル]チオ]-10,10-ジメチル-3,6-ジアミノ-9,10-ジヒドロ-10-シラアントラセン-9-イル]-3-メチルベンゾイルアミノ]シクロヘキサン-1β-イル]アミノカルボニル]-2-[3-(ジメチルアミノ)-6-(ジメチルイミニオ)-6H-キサンテン-9-イル]安息香酸1-メチル
- 6-(ジメチルアミノ)-9-[2-(メトキシカルボニル)-4-{[(1r,4r)-4-[4-(5,13-ジアミノ-9-{[(2R)-2-[(4S)-4-アミノ-4-カルボキシブタンアミド]-2-[(カルボキシメチル)カルバモイル]エチル]スルファニル}-2,2-ジメチル-2-シラトリシクロ[8.4.0.03,8]テトラデカ-1(14),3,5,7,10,12-ヘキサエン-9-イル)-3-メチルベンズアミド]シクロヘキシル]カルバモイル}フェニル]-N,N-ジメチル-3H-キサンテン-3-イミニウム
- 6-(dimethylamino)-9-[2-(methoxycarbonyl)-4-{[(1r,4r)-4-[4-(5,13-diamino-9-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2,2-dimethyl-2-silatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-9-yl)-3-methylbenzamido]cyclohexyl]carbamoyl}phenyl]-N,N-dimethyl-3H-xanthen-3-iminium
- 5-[[4α-[4-[9-[[(R)-2-[(S)-4-Carboxy-4-aminobutyrylamino]-3-oxo-3-(carboxymethylamino)propyl]thio]-10,10-dimethyl-3,6-diamino-9,10-dihydro-10-silaanthracene-9-yl]-3-methylbenzoylamino]cyclohexane-1β-yl]aminocarbonyl]-2-[3-(dimethylamino)-6-(dimethyliminio)-6H-xanthene-9-yl]benzoic acid 1-methyl ester
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