[(3S,5R,6R,8S,13R,14S,17R)-6-chloro-5,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Base Information

• Chemical Name: [(3S,5R,6R,8S,13R,14S,17R)-6-chloro-5,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• CAS No.: 2572-49-8
• Molecular Formula: C₂₉H₄₇ClO₂
• Molecular Weight: 463.144
• NSC Number: 70619
• Mol file: 2572-49-8.mol

Synonyms:NSC70619;2572-49-8;NSC-70619

Chemical Property of [(3S,5R,6R,8S,13R,14S,17R)-6-chloro-5,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Chemical Property:

• Vapor Pressure: 4.87E-11mmHg at 25°C
• Boiling Point: 523.1°Cat760mmHg
• Flash Point: 264.1°C
• Density: 1.05g/cm³
• XLogP3: 8.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 462.3264584
• Heavy Atom Count: 32
• Complexity: 741

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3=C4CCC(CC4(C(CC23)Cl)C)OC(=O)C)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C4CC[C@@H](C[C@]4([C@@H](C[C@@H]23)Cl)C)OC(=O)C)C

Technology Process of [(3S,5R,6R,8S,13R,14S,17R)-6-chloro-5,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

There total 4 articles about [(3S,5R,6R,8S,13R,14S,17R)-6-chloro-5,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 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:

6β-chloro-5α-cholestane-3β,5α-diol diacetate (5295-78-3) → Acetic acid (3S,5R,6R,8S,13R,14S,17R)-6-chloro-17-((R)-1,5-dimethyl-hexyl)-5,13-dimethyl-2,3,4,5,6,7,8,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester (2572-49-8)

Guidance literature:

With boron trifluoride diethyl etherate; In acetic anhydride;

DOI:10.1016/S0039-128X(69)80006-1

Reference yield:

5-bromo-6β-chloro-5α-cholestan-3β-ol (56784-40-8) + acetic anhydride (108-24-7) → Acetic acid (3S,5R,6R,8S,13R,14S,17R)-6-chloro-17-((R)-1,5-dimethyl-hexyl)-5,13-dimethyl-2,3,4,5,6,7,8,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester (2572-49-8)

Guidance literature:

Multistep reaction; (i) aq. AgClO₄, THF, (ii) /BRN= 385737/, Py;

Reference yield:

→ 6β-Chlor-5β-methyl-19-nor-cholest-9-en-3β-ol-acetat (2572-49-8)

Guidance literature:

Chlordiol 3, KHS;

upstream raw materials:

6β-chloro-5α-cholestane-3β,5α-diol diacetate

5-bromo-6β-chloro-5α-cholestan-3β-ol

acetic anhydride

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