Chem
J-GLOBAL ID:200907051612496602   Nikkaji number:J2.731.835E

3α,3′α-[1,6-Dioxo-1,6-hexanediylbis(oxy)]bis[7α,12α-bis(formyloxy)-5β-cholane-24-oic acid (1S,2S)-2-[4-[[(E)-2-methyl-3-(ethoxycarbonyl)-2-propenyl]oxy]benzyl]cyclohexyl] ester

3α,3′α-[1,6-ジオキソ-1,6-ヘキサンジイルビス(オキシ)]ビス[7α,12α-ビス(ホルミルオキシ)-5β-コラン-24-酸(1S,2S)-2-[4-[[(E)-2-メチル-3-(エトキシカルボニル)-2-プロペニル]オキシ]ベンジル]シクロヘキシル]
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: C98H138O22
Molecular formula furigana: C98-H138-O22
Molecular weight: 1668.160
InChI: InChI=1S/C98H138O22/c1-11-109-91(107)45-61(3)55-111-71-31-27-65(28-32-71)47-67-19-13-15-21-81(67)119-89(105)39-25-63(5)75-35-37-77-93-79(53-85(115-59-101)97(75,77)9)95(7)43-41-73(49-69(95)51-83(93)113-57-99)117-87(103)23-17-18-24-88(104)118-74-42-44-96(8)70(50-74)52-84(114-58-100)94-78-38-36-76(98(78,10)86(116-60-102)54-80(94)96)64(6)26-40-90(106)120-82-22-16-14-20-68(82)48-66-29-33-72(34-30-66)112-56-62(4)46-92(108)110-12-2/h27-34,45-46,57-60,63-64,67-70,73-86,93-94H,11-26,35-44,47-56H2,1-10H3/b61-45+,62-46+/t63-,64-,67+,68+,69+,70+,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83-,84-,85+,86+,93+,94+,95+,96+,97-,98-/m1/s1
InChI key: BPPUKAVVJKUHFO-SHVDQYLBSA-N
SMILES: CCOC(=O)/C=C(\C)/COc1ccc(C[C@@H]2CCCC[C@@H]2OC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4C[C@H](OC=O)[C@]23C)OC(=O)CCCCC(=O)O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](OC=O)[C@H]2[C@@H]4CC[C@H]([C@H](C)CCC(=O)O[C@H]5CCCC[C@H]5Cc5ccc(OC/C(=C/C(=O)OCC)/C)cc5)[C@@]4(C)[C@H](C[C@H]32)OC=O)OC=O)cc1
Systematic name  (3):
  • 3α,3′α-[1,6-ジオキソ-1,6-ヘキサンジイルビス(オキシ)]ビス[7α,12α-ビス(ホルミルオキシ)-5β-コラン-24-酸(1S,2S)-2-[4-[[(E)-2-メチル-3-(エトキシカルボニル)-2-プロペニル]オキシ]ベンジル]シクロヘキシル]
  • ビス[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-1-[(2R)-5-{[(1S,2S)-2-[(4-{[(2E)-4-エトキシ-2-メチル-4-オキソブタ-2-エン-1-イル]オキシ}フェニル)メチル]シクロヘキシル]オキシ}-5-オキソペンタン-2-イル]-4,11-ビス(ホルミルオキシ)-9a,11a-ジメチル-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-7-イル] ヘキサンジオアート
  • bis[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-1-[(2R)-5-{[(1S,2S)-2-[(4-{[(2E)-4-ethoxy-2-methyl-4-oxobut-2-en-1-yl]oxy}phenyl)methyl]cyclohexyl]oxy}-5-oxopentan-2-yl]-4,11-bis(formyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl] hexanedioate
Other name (1):
  • 3α,3′α-[1,6-Dioxo-1,6-hexanediylbis(oxy)]bis[7α,12α-bis(formyloxy)-5β-cholane-24-oic acid (1S,2S)-2-[4-[[(E)-2-methyl-3-(ethoxycarbonyl)-2-propenyl]oxy]benzyl]cyclohexyl] ester
Thsaurus map:

Return to Previous Page