Chem
J-GLOBAL ID：200907038970520900   Nikkaji number：J8.336D

Cucurbitacin A

ククルビタシン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： C32H46O9
Molecular formula furigana： C32-H46-O9
Molecular weight： 574.711
InChI： InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
InChI key： IHTCCHVMPGDDSL-IVNGUWCNSA-N
SMILES： CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
Systematic name  (3)：
  • (10α,23E)-25-(アセチルオキシ)-2β,16α,20-トリヒドロキシ-9β-(ヒドロキシメチル)-19-ノルラノスタ-5,23-ジエン-3,11,22-トリオン
  • (3E,6R)-6-[(1R,2R,3aS,3bS,8S,9aR,9bR,11aR)-2,8-ジヒドロキシ-9b-(ヒドロキシメチル)-3a,6,6,11a-テトラメチル-7,10-ジオキソ-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]-6-ヒドロキシ-2-メチル-5-オキソヘプタ-3-エン-2-イル アセタート
  • (3E,6R)-6-[(1R,2R,3aS,3bS,8S,9aR,9bR,11aR)-2,8-dihydroxy-9b-(hydroxymethyl)-3a,6,6,11a-tetramethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
Other name (3)：
  • ククルビタシンA
  • Cucurbitacin A
  • (10α,23E)-25-(Acetyloxy)-2β,16α,20-trihydroxy-9β-(hydroxymethyl)-19-norlanosta-5,23-diene-3,11,22-trione
CAS registry number： 6040-19-3
KEGG COMPOUND： C01901 ,  C08793
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