Chem
J-GLOBAL ID：200907052452326892   Nikkaji number：J2.768.821G

Epivoacorine

エピボアコリン
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： C43H52N4O6
Molecular formula furigana： C43-H52-N4-O6
Molecular weight： 720.911
InChI： InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/b24-7-/t22-,23-,27-,28+,31-,35+,37+,40+,43-/m1/s1
InChI key： UIEKMUULTFWIHX-AISSPWRYSA-N
SMILES： COC(=O)[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1/C(=C\C)/CN2C)c1cc2[nH]c3c(CCN4C[C@@H]5C[C@H]([C@@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)c2cc1OC
Systematic name  (3)：
  • (20R)-20-ヒドロキシ-12-メトキシ-13-[(3α)-17-メトキシ-17-オキソボバサン-3-イル]イボガミン-18-カルボン酸メチル
  • メチル (1S,15R,17S,18S)-6-[(1S,12R,14R,15E,18S)-15-エチリデン-18-(メトキシカルボニル)-17-メチル-10,17-ジアザテトラシクロ[12.3.1.03,11.04,9]オクタデカ-3(11),4,6,8-テトラエン-12-イル]-17-[(1R)-1-ヒドロキシエチル]-7-メトキシ-3,13-ジアザペンタシクロ[13.3.1.02,10.04,9.013,18]ノナデカ-2(10),4,6,8-テトラエン-1-カルボキシラート
  • methyl (1S,15R,17S,18S)-6-[(1S,12R,14R,15E,18S)-15-ethylidene-18-(methoxycarbonyl)-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Other name (3)：
  • (20R)-20-Hydroxy-12-methoxy-13-[(3α)-17-methoxy-17-oxovobasan-3-yl]ibogamine-18-carboxylic acid methyl ester
  • Epivoacorine
  • エピボアコリン
CAS registry number： 4835-65-8
KEGG COMPOUND： C09156
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