Chem
J-GLOBAL ID:200907000225237948   Nikkaji number:J2.416.271K

12-(Cinnamoyloxy)-20-(3,4-dimethyl-2-pentenoyloxy)pregna-5-ene-3,6,14,17-tetraol

12-(シンナモイルオキシ)-20-(3,4-ジメチル-2-ペンテノイルオキシ)プレグナ-5-エン-3,6,14,17-テトラオール
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: C37H50O8
Molecular formula furigana: C37-H50-O8
Molecular weight: 622.799
InChI: InChI=1S/C37H50O8/c1-22(2)23(3)18-33(41)44-24(4)36(42)16-17-37(43)28-20-30(39)29-19-26(38)14-15-34(29,5)27(28)21-31(35(36,37)6)45-32(40)13-12-25-10-8-7-9-11-25/h7-13,18,22,24,26-28,31,38-39,42-43H,14-17,19-21H2,1-6H3/b13-12+,23-18?/t24?,26?,27-,28+,31?,34+,35+,36-,37+/m0/s1
InChI key: HYXVGCPFZPZAID-BJBSRMLNSA-N
SMILES: CC(C)C(=CC(=O)OC(C)[C@@]1(O)CC[C@@]2(O)[C@@H]3CC(=C4CC(O)CC[C@]4(C)[C@H]3CC(OC(=O)/C=C/c3ccccc3)[C@]12C)O)C
Systematic name  (3):
  • 12-(シンナモイルオキシ)-20-(3,4-ジメチル-2-ペンテノイルオキシ)プレグナ-5-エン-3,6,14,17-テトラオール
  • 1-[(1R,3aR,3bR,9aR,9bS,11aS)-1,3a,5,7-テトラヒドロキシ-9a,11a-ジメチル-11-{[(2E)-3-フェニルプロパ-2-エノイル]オキシ}-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]エチル 3,4-ジメチルペンタ-2-エノアート
  • 1-[(1R,3aR,3bR,9aR,9bS,11aS)-1,3a,5,7-tetrahydroxy-9a,11a-dimethyl-11-{[(2E)-3-phenylprop-2-enoyl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethyl 3,4-dimethylpent-2-enoate
Other name (1):
  • 12-(Cinnamoyloxy)-20-(3,4-dimethyl-2-pentenoyloxy)pregna-5-ene-3,6,14,17-tetraol
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