(2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid

Base Information

• Chemical Name: (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid
• CAS No.: 468-74-6
• Molecular Formula: C₂₀H₃₀O₄
• Molecular Weight: 334.456
• DSSTox Substance ID: DTXSID901104624
• Nikkaji Number: J11.327A
• Mol file: 468-74-6.mol

Synonyms:468-74-6;DTXSID901104624;Acetic acid, [(1R,4aS,4bR,7S,8aR,10aS)-dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene]-, (2E)-

Chemical Property of (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid

Chemical Property:

• PSA: 74.60000
• LogP: 3.43590
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 334.21440943
• Heavy Atom Count: 24
• Complexity: 590

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C2C(CCC1=CC(=O)O)C3(CCC(C(C3CC2=O)(C)C)O)C
• Isomeric SMILES: C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)O)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C

Technology Process of (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid

There total 8 articles about (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetic acid 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:

Cassaine (468-76-8) → Cassainsaeure (468-74-6)

Guidance literature:

With hydrogenchloride;

DOI:10.1007/BF03343979

Reference yield:

Cassaine (468-76-8) → Cassainsaeure (468-74-6) + (3β-hydroxy-7-oxo-14-methyl-podocarpen-(13)-yl-(13))-acetic acid

Guidance literature:

With potassium hydroxide;

DOI:10.1007/BF03263127 DOI:10.1007/BF03343979 DOI:10.1007/s004170100352

Reference yield:

[3β-(β-hydroxy-isovaleryloxy)-7-oxo-14α-methyl-podocarpanylidene-(13seqtrans)]-acetic acid-(2-dimethylamino-ethyl ester) (26241-81-6) → Cassainsaeure (468-74-6)

Guidance literature:

With potassium hydroxide;

DOI:10.1007/s004170100352

upstream raw materials:

Cassaine

[3β-(β-hydroxy-isovaleryloxy)-7-oxo-14α-methyl-podocarpanylidene-(13seqtrans)]-acetic acid-(2-dimethylamino-ethyl ester)

Downstream raw materials:

(3β-hydroxy-7-oxo-14α-methyl-podocarpanyl-(13α))-acetic acid

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