AG01CBDA

Name: (S,E)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-5-hydroxyhept-2-enoic acid
Brand: Angene Chemical
SKU: AG01CBDA

1105067-93-3 | (S,E)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-5-hydroxyhept-2-enoic acid

Chemical structure of (S,E)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-5-hydroxyhept-2-enoic acid, CAS 1105067-93-3

AG01CBDA

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CAS Number	1105067-93-3
Catalog Number	AG01CBDA(AGN-PC-0WP0V9)
Chemical Name	(S,E)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-5-hydroxyhept-2-enoic acid
IUPAC Name	(E,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxyhept-2-enoic acid
InChI	InChI=1S/C33H33FN2O4/c1-22(2)31-30(33(40)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27(37)14-9-15-28(38)39/h3-13,15-19,22,27,37H,14,20-21H2,1-2H3,(H,35,40)(H,38,39)/b15-9+/t27-/m0/s1
InChI Key	MBPXXTUUUBBIRF-LQYYAUOTSA-N
MDL Number	MFCD34469881
Molecular Formula	C33H33FN2O4
Molecular Weight	540.6245
SMILES	FC1=CC=C(C=C1)C=1N(C(=C(C1C1=CC=CC=C1)C(NC1=CC=CC=C1)=O)C(C)C)CC[C@H](C/C=C/C(=O)O)O
Synonyms	ZINC67664901, Atorvastatin 3-Deoxy-Hept-2-Enoic Acid, 1105067-93-3, 2,3-Anhydro Atorvastatin; Dehydro Atorvastatin Acid; (S)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H- pyrrol-1-yl]-5-hydroxyhept-2-enoic acid, 2,3-Dehydroxy Atorvastatin (E/Z Mixture), (5S)-7-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]-5-hydroxy-2-heptenoic Acid,

Complexity	830
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Exact Mass	540.242436g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	540.6g/mol
Monoisotopic Mass	540.242436g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	91.6Å²
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited