Chem
J-GLOBAL ID：200907087851982610   Nikkaji number：J1.533.990J

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

N-[4-[[1-イミノ-2-(β-D-フコピラノシルチオ)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： C40H69N3O6S
Molecular formula furigana： C40-H69-N3-O6-S
Molecular weight： 720.070
InChI： InChI=1S/C40H69N3O6S/c1-24(2)10-9-11-25(3)30-14-15-31-29-13-12-27-22-28(16-18-39(27,5)32(29)17-19-40(30,31)6)49-38(47)43-21-8-7-20-42-33(41)23-50-37-36(46)35(45)34(44)26(4)48-37/h12,24-26,28-32,34-37,44-46H,7-11,13-23H2,1-6H3,(H2,41,42)(H,43,47)/t25-,26-,28+,29+,30-,31+,32+,34+,35+,36-,37+,39+,40-/m1/s1
InChI key： NNJLVSKGPWXZBZ-JPWLPKEQSA-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](C)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • N-[4-[[1-イミノ-2-(β-D-フコピラノシルチオ)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,3R,4S,5R,6R)-3,4,5-トリヒドロキシ-6-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,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]sulfanyl}ethanimidamido)butyl]carbamate
Other name (1)：
  • N-[4-[[1-Imino-2-(β-D-fucopyranosylthio)ethyl]amino]butyl]carbamic acid cholesta-5-ene-3β-yl ester
Thsaurus map：
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