Chem
J-GLOBAL ID：200907071021275926   Nikkaji number：J1.533.989F

N-[4-[[1-Imino-2-(β-D-mannopyranosylthio)ethyl]amino]butyl]carbamic acid cholesta-5-ene-3β-yl ester

N-[4-[[1-イミノ-2-(β-D-マンノピラノシルチオ)エチル]アミノ]ブチル]カルバミド酸コレスタ-5-エン-3β-イル
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： C40H69N3O7S
Molecular formula furigana： C40-H69-N3-O7-S
Molecular weight： 736.070
InChI： InChI=1S/C40H69N3O7S/c1-24(2)9-8-10-25(3)29-13-14-30-28-12-11-26-21-27(15-17-39(26,4)31(28)16-18-40(29,30)5)49-38(48)43-20-7-6-19-42-33(41)23-51-37-36(47)35(46)34(45)32(22-44)50-37/h11,24-25,27-32,34-37,44-47H,6-10,12-23H2,1-5H3,(H2,41,42)(H,43,48)/t25-,27+,28+,29-,30+,31+,32-,34-,35+,36+,37+,39+,40-/m1/s1
InChI key： PBJFOZIVIPXMIR-ZAHONBLYSA-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)NCCCCNC(=N)CS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Systematic name  (3)：
  • N-[4-[[1-イミノ-2-(β-D-マンノピラノシルチオ)エチル]アミノ]ブチル]カルバミド酸コレスタ-5-エン-3β-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 N-[4-(2-{[(2S,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]スルファニル}エタンイミドアミド)ブチル]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-[4-(2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethanimidamido)butyl]carbamate
Other name (1)：
  • N-[4-[[1-Imino-2-(β-D-mannopyranosylthio)ethyl]amino]butyl]carbamic acid cholesta-5-ene-3β-yl ester
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