Chem
J-GLOBAL ID：200907069991928570   Nikkaji number：J1.438.064G

4,19-Dioxo-5,18-dioxa-3,20-diazadocosa-10,12-diynedioic acid bis(3β-cholesteryl) ester

4,19-ジオキソ-5,18-ジオキサ-3,20-ジアザドコサ-10,12-ジイン二酸ビス(3β-コレステリル)
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： C72H112N2O8
Molecular formula furigana： C72-H112-N2-O8
Molecular weight： 1133.694
InChI： InChI=1S/C72H112N2O8/c1-49(2)23-21-25-51(5)59-31-33-61-57-29-27-53-45-55(35-39-69(53,7)63(57)37-41-71(59,61)9)81-65(75)47-73-67(77)79-43-19-17-15-13-11-12-14-16-18-20-44-80-68(78)74-48-66(76)82-56-36-40-70(8)54(46-56)28-30-58-62-34-32-60(52(6)26-22-24-50(3)4)72(62,10)42-38-64(58)70/h27-28,49-52,55-64H,15-26,29-48H2,1-10H3,(H,73,77)(H,74,78)/t51-,52-,55+,56+,57+,58+,59-,60-,61+,62+,63+,64+,69+,70+,71-,72-/m1/s1
InChI key： KMNLSEHAVVBGAN-PMTUCBLHSA-N
SMILES： CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CNC(=O)OCCCCC#CC#CCCCCOC(=O)NCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C
Systematic name  (4)：
  • 4,19-ジオキソ-5,18-ジオキサ-3,20-ジアザドコサ-10,12-ジイン二酸ビス(3β-コレステリル)
  • ビス[N-[[(3β-コレステリルオキシ)カルボニル]メチル]カルバミド酸](5,7-ドデカジイン-1,12-ジイル)
  • (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル 2-({[(12-{[(2-{[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-イル]オキシ}-2-オキソエチル)カルバモイル]オキシ}ドデカ-5,7-ジイン-1-イル)オキシ]カルボニル}アミノ)アセタート
  • (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl 2-({[(12-{[(2-{[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-2-oxoethyl)carbamoyl]oxy}dodeca-5,7-diyn-1-yl)oxy]carbonyl}amino)acetate
Other name (2)：
  • 4,19-Dioxo-5,18-dioxa-3,20-diazadocosa-10,12-diynedioic acid bis(3β-cholesteryl) ester
  • Bis[N-[[(3β-cholesteryloxy)carbonyl]methyl]carbamic acid](5,7-dodecadiyne-1,12-diyl) ester
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