AG00IAFM

586966-54-3 | 6-Heptenoic acid,7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-,1,1-dimethylethyl ester, (3R,5S,6E)-

AG00IAFM

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CAS Number	586966-54-3
Catalog Number	AG00IAFM(AGN-PC-0SQDDB)
Chemical Name	6-Heptenoic acid,7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-,1,1-dimethylethyl ester, (3R,5S,6E)-
IUPAC Name	tert-butyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
InChI	InChI=1S/C29H32FNO4/c1-29(2,3)35-26(34)17-22(33)16-21(32)14-15-24-27(18-10-12-20(30)13-11-18)23-6-4-5-7-25(23)31-28(24)19-8-9-19/h4-7,10-15,19,21-22,32-33H,8-9,16-17H2,1-3H3/b15-14+/t21-,22-/m1/s1
InChI Key	RCARMBIYAHBUHR-UQECUQMJSA-N
MDL Number	MFCD12755990
Molecular Formula	C29H32FNO4
Molecular Weight	477.5671
SMILES	O=C(OC(C)(C)C)C[C@H](O)C[C@H](O)/C=C/C1=C(C2=CC=C(F)C=C2)C3=CC=CC=C3N=C1C4CC4
Synonyms	tert-Butyl pitavastatin, 586966-54-3, tert-Buthyl Pitavastatin, (3R,5S,6E)-7-[2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-6-heptenoic acid,1,1-dimethylethyl ester, Pitavastatin tert-Butyl Ester, AK163142, SCHEMBL355048, SCHEMBL355050, C29H32FNO4, (3R,5S,E)-tert-butyl 7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate, BCP11893, MFCD12755990, ZINC34312398, AKOS015896317, AC-3405, AN-6868, DS-8016, SC-22534, AX8294837, ST24050101, X6294, 966C543, I06-2030, (3R,5S,6E)-7-[2-CYCLOPROPYL-4-(4-FLUOROPHENYL)-3-QUINOLINYL]-3,5-DIHYDROXY-6-HEPTENOIC ACID 1,1-DIMETHYLETHYL ESTER, 6-Heptenoic acid,7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-,1,1-dimethylethyl ester, (3R,5S,6E)-, 615263-53-1, tert-butyl (3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate, tert-butyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolyl]-3,5-dihydroxy-hept-6-enoate, ACN-048327, CID10299312, 6-Heptenoic acid, 7-[2-cyclopropyl-4-(4-fluorophenyl)-3-quinolinyl]-3,5-dihydroxy-, 1,1-dimethylethyl ester, (3R,5S,6E)-, Tert-butyl (E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxy-hept-6-enoate,

Complexity	725
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Exact Mass	477.232g/mol
Formal Charge	0
Heavy Atom Count	35
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	477.576g/mol
Monoisotopic Mass	477.232g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	79.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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