Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester

Base Information

• Chemical Name: Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester
• CAS No.: 868162-65-6
• Molecular Formula: C₃₉H₅₂O₆
• Molecular Weight: 616.838

Synonyms:Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester

Chemical Property of Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester

Chemical Property:

Purity/Quality:

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Technology Process of Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester

There total 7 articles about Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-17-[(S)-2-hydroxy-2-(3-hydroxy-propoxy)-1,5-dimethyl-hex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester → Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester (868162-65-6)

Guidance literature:

With pyridine; dmap; acetic anhydride; at 20 ℃; for 4h;

DOI:10.1021/ja0531935

Reference yield:

Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-17-((S)-1,5-dimethyl-2-oxo-hex-5-enyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester (868162-83-8) → Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester (868162-65-6)

Guidance literature:

Multi-step reaction with 2 steps

1: Sc(OTf)3; HC(OMe)3 / acetonitrile / 20 °C

2: Ac₂O; DMAP; pyridine / 4 h / 20 °C

With pyridine; dmap; acetic anhydride; scandium tris(trifluoromethanesulfonate); trimethyl orthoformate; In acetonitrile;

DOI:10.1021/ja0531935

Reference yield:

Benzoic acid (2S,4aS,4bS,6R,6aR,6bR,7S,8R,9aS,10bR,12aS)-2-acetoxy-8-((R)-4-iodo-3-methyl-butyl)-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10b,11,12,12a-hexadecahydro-1H-9-oxa-pentaleno[2,1-a]phenanthren-6-yl ester → Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-10,13-dimethyl-17-{(S)-1-[2-(3-methyl-but-3-enyl)-[1,3]dioxan-2-yl]-ethyl}-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester (868162-65-6)

Guidance literature:

Multi-step reaction with 6 steps

1: DBU / dimethylformamide / 1 h / 90 °C

2: 97 percent / 2,6-di-tert-butyl-4-methylpyridine / CH₂Cl₂ / 1 h / -40 - -30 °C

3: 96 percent / aq. Na₂CO₃ / tetrahydrofuran; methanol / 7 h / 20 °C

4: 94 percent / DMSO; TFAA; DIPEA / CH₂Cl₂ / -78 - 20 °C

5: Sc(OTf)3; HC(OMe)3 / acetonitrile / 20 °C

6: Ac₂O; DMAP; pyridine / 4 h / 20 °C

With pyridine; dmap; 2,6-di-tert-butyl-4-methylpyridine; acetic anhydride; sodium carbonate; dimethyl sulfoxide; 1,8-diazabicyclo[5.4.0]undec-7-ene; N-ethyl-N,N-diisopropylamine; trifluoroacetic anhydride; scandium tris(trifluoromethanesulfonate); trimethyl orthoformate; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide; acetonitrile; 4: Swern oxidation;

DOI:10.1021/ja0531935

upstream raw materials:

Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-17-((S)-1,5-dimethyl-2-oxo-hex-5-enyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester

3β-acetoxy-12b-benzoyloxy-22-hydroxy-5α-furostan-14,16-diene

Benzoic acid (3S,5S,8R,9S,10S,12R,13S)-3-acetoxy-17-[(1S,2R)-1,5-dimethyl-2-(2,2,2-trifluoro-acetoxy)-hex-5-enyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl ester

3β-acetoxy-12β-benzoyloxy-5α-furostan-14,26-diene

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