Chem
J-GLOBAL ID：200907073039970403   Nikkaji number：J139.339A

Vincathicine

ビンカチシン
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： C46H56N4O9
Molecular formula furigana： C46-H56-N4-O9
Molecular weight： 808.973
InChI： InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3/t27-,34+,36+,37-,38-,41-,42+,43+,44-,45+,46+/m1/s1
InChI key： AYFGUFZGUHLVPW-JTTQIELFSA-N
SMILES： CC[C@]1(O)CN2C[C@H]3C[C@@](C(=O)OC)(C4=Nc5ccccc5[C@@]4(CC2)[C@H]13)c1cc2c(cc1OC)N(C)[C@@H]1[C@@]32CCN2CC=C[C@](CC)([C@@H]32)[C@@H](OC(=O)C)[C@]1(O)C(=O)OC
Systematic name  (3)：
  • ビンカチシン
  • メチル (1R,9R,10S,11R,12R,19R)-11-(アセチルオキシ)-12-エチル-4-[(4R,13S,15S,16R,17R)-17-エチル-17-ヒドロキシ-13-(メトキシカルボニル)-1,11-ジアザペンタシクロ[13.3.1.04,12.04,16.05,10]ノナデカ-5,7,9,11-テトラエン-13-イル]-10-ヒドロキシ-5-メトキシ-8-メチル-8,16-ジアザペンタシクロ[10.6.1.01,9.02,7.016,19]ノナデカ-2(7),3,5,13-テトラエン-10-カルボキシラート
  • methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(4R,13S,15S,16R,17R)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Other name (1)：
  • Vincathicine
CAS registry number： 57665-10-8
Regulation number (1)：
  • YY8620000
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