6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-3-(phosphonooxy)propylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1,3-dihydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-methylpentylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]hexanoic acid

• ChemBase ID: 295298
• Molecular Formular: C81H125N22O39P
• Molecular Mass: 2061.956961
• Monoisotopic Mass: 2060.82118892
• SMILES: CC(C)CC(/C(=N/C(CCC(=N)O)/C(=N/C(CC(=O)O)/C(=N/C(CCCCN)C(=O)O)/O)/O)/O)/N=C(\C(CCC(=O)O)/N=C(/C(CC(=O)O)/N=C(/C(CCC(=O)O)/N=C(/C(C(C)O)/N=C(/C(CCC(=N)O)/N=C(\C(CCC(=N)O)/N=C(/C(CCC(=N)O)/N=C(/C(CCC(=O)O)/N=C(/C(CCC(=O)O)/N=C(/C(COP(=O)(O)O)/N=C(/C(CCC(=N)O)/N=C(/C(Cc1ccccc1)N)\O)\O)\O)\O)\O)\O)/O)\O)\O)\O)\O)/O
• Canonical SMILES: NCCCCC(C(=O)O)/N=C(/C(/N=C(/C(/N=C(/C(/N=C(\C(/N=C(/C(/N=C(/C(/N=C(/C(C(O)C)/N=C(/C(/N=C(\C(/N=C(/C(/N=C(/C(/N=C(/C(/N=C(/C(/N=C(/C(/N=C(/C(Cc1ccccc1)N)\O)CCC(=N)O)\O)COP(=O)(O)O)\O)CCC(=O)O)\O)CCC(=O)O)\O)CCC(=N)O)\O)CCC(=N)O)/O)CCC(=N)O)\O)\O)CCC(=O)O)\O)CC(=O)O)\O)CCC(=O)O)/O)CC(C)C)\O)CCC(=N)O)\O)CC(=O)O)\O
• InChI: InChI=1S/C81H125N22O39P/c1-36(2)31-50(76(132)94-43(15-24-57(87)108)71(127)101-52(34-64(120)121)78(134)98-49(81(137)138)11-7-8-30-82)99-72(128)47(19-28-61(114)115)95-77(133)51(33-63(118)119)100-73(129)48(20-29-62(116)117)97-80(136)65(37(3)104)103-75(131)44(16-25-58(88)109)92-68(124)42(14-23-56(86)107)90-67(123)41(13-22-55(85)106)91-69(125)45(17-26-59(110)111)93-70(126)46(18-27-60(112)113)96-79(135)53(35-142-143(139,140)141)102-74(130)40(12-21-54(84)105)89-66(122)39(83)32-38-9-5-4-6-10-38/h4-6,9-10,36-37,39-53,65,104H,7-8,11-35,82-83H2,1-3H3,(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,122)(H,90,123)(H,91,125)(H,92,124)(H,93,126)(H,94,132)(H,95,133)(H,96,135)(H,97,136)(H,98,134)(H,99,128)(H,100,129)(H,101,127)(H,102,130)(H,103,131)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,137,138)(H2,139,140,141)
• InChIKey: BECPQYXYKAMYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-3-(phosphonooxy)propylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1,3-dihydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-methylpentylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(E)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-(2-amino-1-hydroxy-3-phenylpropylidene)amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-3-(phosphonooxy)propylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-1,3-dihydroxybutylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]-4-carboxy-1-hydroxybutylidene}amino]-1-hydroxy-4-methylpentylidene}amino]-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene}amino]-3-carboxy-1-hydroxypropylidene}amino]hexanoic acid
• Synonyms: Casein, tech.; 酪蛋白, tech

Database IDs

• CAS Number: 9000-71-9
• EC Number: 232-555-1
• MDL Number: MFCD00081481
• Merck Index: 141883
• PubChem SID: 180680829
• PubChem CID: 73995022

CALCULATED PROPERTIES

• Acid pKa: 1.2297025
• H Acceptors: 60
• H Donor: 37
• LogD (pH = 5.5): -13.983148
• LogD (pH = 7.4): -23.108797
• Log P: 0.24661793
• Molar Refractivity: 534.7461 cm^3
• Polarizability: 185.78972 Å^3
• Polar Surface Area: 1109.38 Å^2
• Rotatable Bonds: 74
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 280°C dec.

Safety Information

• Storage Warning: Hygroscopic
• RTECS: FI3519500
• TSCA Listed: 是