Chem
J-GLOBAL ID:200907028966987318
Nikkaji number:J37.161K
Simplexin
ピメレア因子P1
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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:
C30 H44 O8
Molecular formula furigana:
C30-H44-O8
Molecular weight:
532.674
InChI:
InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
InChI key:
JAQJQYMDHBSCKO-JDVVNZBPSA-N
SMILES:
CCCCCCCCC[C@]12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(=C)C
Systematic name (3):
シンプレキシン
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-ジヒドロキシ-8-(ヒドロキシメチル)-4,18-ジメチル-14-ノニル-16-(プロパ-1-エン-2-イル)-9,13,15,19-テトラオキサヘキサシクロ[12.4.1.01,11 .02,6 .08,10 .012,16 ]ノナデカ-3-エン-5-オン
(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11 .02,6 .08,10 .012,16 ]nonadec-3-en-5-one
Other name (7):
ウィクストロトキシンD
ダフノプシス因子R3
Pimelea factor P1
Daphnopsis factor R3
ピメレア因子P1
Wikstrotoxin D
Simplexin
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CAS registry number:
1404-62-2
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