Chem
J-GLOBAL ID：200907064652862720   Nikkaji number：J2.330.722G

Neocimicigenoside A

ネオシミシゲノシドA
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： C37H58O10
Molecular formula furigana： C37-H58-O10
Molecular weight： 662.861
InChI： InChI=1S/C37H58O10/c1-18-15-21-28(44-19(2)38)32(5,6)47-37(46-21)27(18)33(7)13-14-36-17-35(36)12-11-24(45-29-26(41)25(40)20(39)16-43-29)31(3,4)22(35)9-10-23(36)34(33,8)30(37)42/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20+,21?,22+,23+,24+,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1
InChI key： TWFVBWUFOFPXEY-KUYUGXAZSA-N
SMILES： C[C@@H]1C[C@H]2O[C@@]3(OC(C)(C)[C@H]2OC(=O)C)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]2(C)[C@@H]13)CC[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C5(C)C
Systematic name  (3)：
  • (16S,23R,24S)-3β-(α-L-アラビノピラノシルオキシ)-24-アセトキシ-16,23:16,25-ジエポキシ-5α-シクロアルタン-15α-オール
  • (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-ヒドロキシ-3,8,8,17,19,23,23-ヘプタメチル-9-{[(2S,3R,4S,5S)-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-24,25-ジオキサヘプタシクロ[19.3.1.01,18.03,17.04,14.07,12.012,14]ペンタコサン-22-イル アセタート
  • (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19,23,23-heptamethyl-9-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-24,25-dioxaheptacyclo[19.3.1.01,18.03,17.04,14.07,12.012,14]pentacosan-22-yl acetate
Other name (3)：
  • (16S,23R,24S)-3β-(α-L-Arabinopyranosyloxy)-24-acetoxy-16,23:16,25-diepoxy-5α-cycloartane-15α-ol
  • Neocimicigenoside A
  • ネオシミシゲノシドA
CAS registry number： 876726-03-3
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