Chem
J-GLOBAL ID:200907098156223077
Nikkaji number:J629.712I
(1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-1-[(4S,5R)-4-acetoxy-6-phenyl-5-methyl-3-methylenehexyl]-6-(tetradecyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
(1S,3S,4S,5R,6R,7R)-4,7-ジヒドロキシ-1-[(4S,5R)-4-アセトキシ-6-フェニル-5-メチル-3-メチレンヘキシル]-6-(テトラデシルオキシ)-2,8-ジオキサビシクロ[3.2.1]オクタン-3,4,5-トリカルボン酸
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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:
C39 H58 O13
Molecular formula furigana:
C39-H58-O13
Molecular weight:
734.880
InChI:
InChI=1S/C39H58O13/c1-5-6-7-8-9-10-11-12-13-14-15-19-24-49-32-31(41)37(51-33(34(42)43)38(48,35(44)45)39(32,52-37)36(46)47)23-22-26(2)30(50-28(4)40)27(3)25-29-20-17-16-18-21-29/h16-18,20-21,27,30-33,41,48H,2,5-15,19,22-25H2,1,3-4H3,(H,42,43)(H,44,45)(H,46,47)/t27-,30-,31-,32-,33-,37+,38-,39+/m1/s1
InChI key:
UXKLQDCALAWFIU-MEUKNMAQSA-N
SMILES:
CCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)O[C@@]1(C(=O)O)[C@@](O)([C@H](O2)C(=O)O)C(=O)O
Systematic name (3):
(1S,3S,4S,5R,6R,7R)-4,7-ジヒドロキシ-1-[(4S,5R)-4-アセトキシ-6-フェニル-5-メチル-3-メチレンヘキシル]-6-(テトラデシルオキシ)-2,8-ジオキサビシクロ[3.2.1]オクタン-3,4,5-トリカルボン酸
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(アセチルオキシ)-5-メチル-3-メチリデン-6-フェニルヘキシル]-4,7-ジヒドロキシ-6-(テトラデシルオキシ)-2,8-ジオキサビシクロ[3.2.1]オクタン-3,4,5-トリカルボン酸
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(tetradecyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Other name (1):
(1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-1-[(4S,5R)-4-acetoxy-6-phenyl-5-methyl-3-methylenehexyl]-6-(tetradecyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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