Chem
J-GLOBAL ID:200907019472448385
Nikkaji number:J629.711K
(1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-1-[(4S,5R)-4-acetoxy-6-phenyl-5-methyl-3-methylenehexyl]-6-(dodecyloxy)-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-(ドデシルオキシ)-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:
C37 H54 O13
Molecular formula furigana:
C37-H54-O13
Molecular weight:
706.826
InChI:
InChI=1S/C37H54O13/c1-5-6-7-8-9-10-11-12-13-17-22-47-30-29(39)35(49-31(32(40)41)36(46,33(42)43)37(30,50-35)34(44)45)21-20-24(2)28(48-26(4)38)25(3)23-27-18-15-14-16-19-27/h14-16,18-19,25,28-31,39,46H,2,5-13,17,20-23H2,1,3-4H3,(H,40,41)(H,42,43)(H,44,45)/t25-,28-,29-,30-,31-,35+,36-,37+/m1/s1
InChI key:
VGNCBRNRHXEODV-ACKFIQBOSA-N
SMILES:
CCCCCCCCCCCCO[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-(ドデシルオキシ)-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]-6-(ドデシルオキシ)-4,7-ジヒドロキシ-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]-6-(dodecyloxy)-4,7-dihydroxy-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-(dodecyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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