Chem
J-GLOBAL ID：200907034589670452   Nikkaji number：J2.600.011D

Coibamide A

コイバミドA
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： C64H108N10O16
Molecular formula furigana： C64-H108-N10-O16
Molecular weight： 1273.622
InChI： InChI=1S/C64H108N10O16/c1-25-39(10)52-56(77)65-40(11)57(78)70(17)46(30-35(2)3)54(75)66-45(32-43-26-28-44(88-24)29-27-43)58(79)69(16)41(12)63(84)89-42(13)50(61(82)72(19)49(34-87-23)60(81)74(52)21)67-55(76)47(31-36(4)5)71(18)59(80)48(33-86-22)73(20)62(83)53(38(8)9)90-64(85)51(37(6)7)68(14)15/h26-29,35-42,45-53H,25,30-34H2,1-24H3,(H,65,77)(H,66,75)(H,67,76)/t39-,40-,41-,42+,45-,46-,47-,48-,49-,50?,51-,52-,53-/m0/s1
InChI key： NYPRINSJPNRTCI-BFXKXFLHSA-N
SMILES： CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](COC)N(C)C(=O)C(NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COC)N(C)C(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC1=O
Systematic name  (3)：
  • (2R,3S,5S,6S,9S,12S,15S,18S,21S)-3-[[N-[(S)-2-[(N,N-ジメチル-L-バリル)オキシ]-3-メチルブチリル]-N-メチル-3-メトキシ-L-Ala-N-メチル-L-Leu-]アミノ]-6-(メトキシメチル)-9-[(S)-1-メチルプロピル]-15-(2-メチルプロピル)-18-(4-メトキシベンジル)-2,5,8,12,14,20,21-ヘプタメチル-4,7,10,13,16,19,22-ヘプタオキソ-1-オキサ-5,8,11,14,17,20-ヘキサアザシクロドコサン
  • (1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-ブタン-2-イル]-18-(メトキシメチル)-6-[(4-メトキシフェニル)メチル]-3,4,10,12,16,19,22-ヘプタメチル-9-(2-メチルプロピル)-2,5,8,11,14,17,20-ヘプタオキソ-1-オキサ-4,7,10,13,16,19-ヘキサアザシクロドコサン-21-イル]カルバモイル}-3-メチルブチル](メチル)カルバモイル}-2-メトキシエチル](メチル)カルバモイル}-2-メチルプロピル (2S)-2-(ジメチルアミノ)-3-メチルブタノアート
  • (1S)-1-{[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12S,15S,18S,21S,22R)-15-[(2S)-butan-2-yl]-18-(methoxymethyl)-6-[(4-methoxyphenyl)methyl]-3,4,10,12,16,19,22-heptamethyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-3-methylbutyl](methyl)carbamoyl}-2-methoxyethyl](methyl)carbamoyl}-2-methylpropyl (2S)-2-(dimethylamino)-3-methylbutanoate
Other name (3)：
  • (2R,3S,5S,6S,9S,12S,15S,18S,21S)-3-[[N-[(S)-2-[(N,N-Dimethyl-L-valyl)oxy]-3-methylbutyryl]-N-methyl-3-methoxy-L-Ala-N-methyl-L-Leu-]amino]-6-(methoxymethyl)-9-[(S)-1-methylpropyl]-15-(2-methylpropyl)-18-(4-methoxybenzyl)-2,5,8,12,14,20,21-heptamethyl-4,7,10,13,16,19,22-heptaoxo-1-oxa-5,8,11,14,17,20-hexaazacyclodocosane
  • Coibamide A
  • コイバミドA
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