Chem
J-GLOBAL ID：200907020215429734   Nikkaji number：J1.296.919H

N-[2-[[2-[[4-[[2-[(Cholesta-5-ene-3β-yloxy)carbonylamino]ethyl]amino]butyl]amino]-3,4-dioxo-1-cyclobutenyl]amino]ethyl]-9-[2-O,4-O-benzylidene-3-O-(α-D-mannopyranosyl)-6-O-[3-O-(α-D-mannopyranosyl)-α-D-mannopyranosyl]-β-D-mannopyranosyloxy]nonanamide

N-[2-[[2-[[4-[[2-[(コレスタ-5-エン-3β-イルオキシ)カルボニルアミノ]エチル]アミノ]ブチル]アミノ]-3,4-ジオキソ-1-シクロブテニル]アミノ]エチル]-9-[2-O,4-O-ベンジリデン-3-O-(α-D-マンノピラノシル)-6-O-[3-O-(α-D-マンノピラノシル)-α-D-マンノピラノシル]-β-D-マンノピラノシルオキシ]ノナンアミド
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： C80H127N5O26
Molecular formula furigana： C80-H127-N5-O26
Molecular weight： 1574.905
InChI： InChI=1S/C80H127N5O26/c1-43(2)18-17-19-44(3)49-25-26-50-48-24-23-46-38-47(27-29-79(46,4)51(48)28-30-80(49,50)5)103-78(100)85-34-33-81-31-14-15-32-83-57-58(63(94)62(57)93)84-36-35-82-56(89)22-13-8-6-7-9-16-37-101-77-72-71(110-76-67(98)65(96)60(91)53(40-87)106-76)69(108-73(111-72)45-20-11-10-12-21-45)55(107-77)42-102-74-68(99)70(61(92)54(41-88)104-74)109-75-66(97)64(95)59(90)52(39-86)105-75/h10-12,20-21,23,43-44,47-55,59-61,64-77,81,83-84,86-88,90-92,95-99H,6-9,13-19,22,24-42H2,1-5H3,(H,82,89)(H,85,100)/t44-,47+,48+,49-,50+,51+,52-,53-,54-,55-,59-,60-,61-,64+,65+,66+,67+,68+,69-,70+,71+,72+,73?,74+,75-,76-,77-,79+,80-/m1/s1
InChI key： AUVXLMDWDYVSLU-DOZORCAESA-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)NCCNCCCCNC1=C(NCCNC(=O)CCCCCCCCO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H]3OC(O[C@H]2[C@H]3O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c2ccccc2)C(=O)C1=O
Systematic name  (3)：
  • N-[2-[[2-[[4-[[2-[(コレスタ-5-エン-3β-イルオキシ)カルボニルアミノ]エチル]アミノ]ブチル]アミノ]-3,4-ジオキソ-1-シクロブテニル]アミノ]エチル]-9-[2-O,4-O-ベンジリデン-3-O-(α-D-マンノピラノシル)-6-O-[3-O-(α-D-マンノピラノシル)-α-D-マンノピラノシル]-β-D-マンノピラノシルオキシ]ノナンアミド
  • (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 N-[2-({4-[(2-{[2-(9-{[(1R,5S,6R,8R,9S)-8-({[(2S,3S,4S,5R,6R)-3,5-ジヒドロキシ-6-(ヒドロキシメチル)-4-{[(2R,3S,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}メチル)-3-フェニル-9-{[(2R,3S,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-2,4,7-トリオキサビシクロ[3.3.1]ノナン-6-イル]オキシ}ノナンアミド)エチル]アミノ}-3,4-ジオキソシクロブタ-1-エン-1-イル)アミノ]ブチル}アミノ)エチル]カルバマート
  • (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 N-[2-({4-[(2-{[2-(9-{[(1R,5S,6R,8R,9S)-8-({[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-phenyl-9-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4,7-trioxabicyclo[3.3.1]nonan-6-yl]oxy}nonanamido)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]butyl}amino)ethyl]carbamate
Other name (1)：
  • N-[2-[[2-[[4-[[2-[(Cholesta-5-ene-3β-yloxy)carbonylamino]ethyl]amino]butyl]amino]-3,4-dioxo-1-cyclobutenyl]amino]ethyl]-9-[2-O,4-O-benzylidene-3-O-(α-D-mannopyranosyl)-6-O-[3-O-(α-D-mannopyranosyl)-α-D-mannopyranosyl]-β-D-mannopyranosyloxy]nonanamide
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