Chem
J-GLOBAL ID:200907095657521958
Nikkaji number:J7.843C
Calotropin
カロトロピン
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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:
C29 H40 O9
Molecular formula furigana:
C29-H40-O9
Molecular weight:
532.630
InChI:
InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
InChI key:
OWPWFVVPBYFKBG-NYVHBPEFSA-N
SMILES:
C[C@@H]1C[C@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1
Systematic name (5):
14-ヒドロキシ-19-オキソ-3β,2α-[[[(2S,3S,4S,6R)-テトラヒドロ-3,4-ジヒドロキシ-6-メチル-2H-ピラン]-2,3-ジイル]ビス(オキシ)]-5α-カルダ-20(22)-エノリド
(2α,3β)-14-ヒドロキシ-19-オキソ-3,2-[[(2S,3S,4S,6R)-テトラヒドロ-3,4-ジヒドロキシ-6-メチル-2H-ピラン-2,3-ジイル]ビス(オキシ)]-5α,14β-カルダ-20(22)-エノリド
(3bβ,5aα,6aα,7aβ,12aβ,13bα)-3aβ,11α,11aβ-トリヒドロキシ-9α,15aβ-ジメチル-1β-(5-オキソ-2,5-ジヒドロフラン-3-イル)イコサヒドロ-9H,13aH-シクロペンタ[7,8]フェナントロ[2,3-b]ピラノ[3,2-e][1,4]ジオキシン-13aβ-カルボアルデヒド
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-トリヒドロキシ-7,18-ジメチル-19-(5-オキソ-2,5-ジヒドロフラン-3-イル)-4,6,11-トリオキサヘキサシクロ[12.11.0.03,12 .05,10 .015,23 .018,22 ]ペンタコサン-14-カルバルデヒド
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12 .05,10 .015,23 .018,22 ]pentacosane-14-carbaldehyde
Other name (4):
カロトロピン
Calotropin
(2α,3β)-14-Hydroxy-19-oxo-3,2-[[(2S,3S,4S,6R)-tetrahydro-3,4-dihydroxy-6-methyl-2H-pyran-2,3-diyl]bis(oxy)]-5α,14β-card-20(22)-enolide
(3bβ,5aα,6aα,7aβ,12aβ,13bα)-3aβ,11α,11aβ-Trihydroxy-9α,15aβ-dimethyl-1β-(5-oxo-2,5-dihydrofuran-3-yl)icosahydro-9H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-13aβ-carbaldehyde
CAS registry number:
1986-70-5
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