10-trans-Atorvastatin tert-Butyl Ester - CAS 1217751-95-5

Catalog:	BB061524
Product Name:	10-trans-Atorvastatin tert-Butyl Ester
CAS:	1217751-95-5
Synonyms:	10-trans-Atorvastatin tert-Butyl Ester; tert-butyl (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate; tert-Butyl (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

Technical Data

IUPAC Name:	tert-butyl (3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular Weight:	614.75
Molecular Formula:	C37H43FN2O5
Canonical SMILES:	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)OC(C)(C)C)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI:	InChI=1S/C37H43FN2O5/c1-24(2)34-33(36(44)39-28-14-10-7-11-15-28)32(25-12-8-6-9-13-25)35(26-16-18-27(38)19-17-26)40(34)21-20-29(41)22-30(42)23-31(43)45-37(3,4)5/h6-19,24,29-30,41-42H,20-23H2,1-5H3,(H,39,44)/t29-,30+/m1/s1
InChI Key:	GCPKKGVOCBYRML-IHLOFXLRSA-N
Solubility:	Dichloromethane, Methanol
Appearance:	White Solid

Complexity:	920
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	614.31560064
Formal Charge:	0
Heavy Atom Count:	45
Hydrogen Bond Acceptor Count:	6
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	614.31560064
Rotatable Bond Count:	14
Topological Polar Surface Area:	101Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.3