AG008RK2

112137-89-0 | 7-((1R,2R,3R)-3-Hydroxy-2-((E)-4-hydroxy-4-methyloct-1-en-1-yl)-5-oxocyclopentyl)heptanoic acid

AG008RK2

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CAS Number	112137-89-0
Catalog Number	AG008RK2(AGN-PC-00GA7Q)
Chemical Name	7-((1R,2R,3R)-3-Hydroxy-2-((E)-4-hydroxy-4-methyloct-1-en-1-yl)-5-oxocyclopentyl)heptanoic acid
IUPAC Name	7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
InChI	InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1
InChI Key	CNWGPXZGIIOYDL-MKYGPDKMSA-N
MDL Number	MFCD00869984
Molecular Formula	C21H36O5
Molecular Weight	368.5075
SMILES	CCCCC(C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)(O)C
Synonyms	15-deoxy-16-hydroxy-16-methylprostaglandin E1, misoprostol acid, SC 30695, SC-30695, Misoprostol acid, SC 30695, MISOPROSTOL, FREE ACID, 112137-89-0, 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid, misoprostol free-acid, Misoprostol free acid, MISOPROSTOLIC ACID, AC1O5LLW, 15-Deoxy-16-hydroxy-16-methylprostaglandin E1, BSPBio_001418, misoprostol (free acid form), (+/-)-15-Deoxy-(16RS)-16-hydroxy-16-methylprostaglandin E1, 9-Oxo-11alpha,16-dihydroxy-16-methyl-prost-13e-en-1-oic acid, BML2-B06, GTPL1935, SCHEMBL3694237, CHEMBL1201377, Misoprostol free acid, >=90%, HMS1361G20, HMS1791G20, HMS1989G20, HMS3402G20, HMS3648F05, 7-((1R,2R,3R)-3-Hydroxy-2-((E)-4-hydroxy-4-methyloct-1-en-1-yl)-5-oxocyclopentyl)heptanoic acid, 1861AH, MFCD00869984, (11alpha,13E)-(+)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid, IDI1_033888, NCGC00161305-01, NCGC00161305-02, NCGC00161305-03, 66792-31-2, C-33208, Misoprostol Acid (10 mg in 1 mL Methyl Acetate), SR-01000946416, SR-01000946416-1, (+/-)-15-Deoxy-(16RS)-16-hydroxy-16-methylprogestaglandin E1, Misoprostol Acid, Technical Grade 65%DISCONTINUED. See M368760, (11|A,13E)-11,16-Dihydroxy-16-methyl-9-oxo-prost-13-en-1-oic Acid, (11alpha,13E)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid, ( inverted exclamation markA)-15-Deoxy-(16RS)-16-hydroxy-16-methylprostaglandin E1, Prost-13-en-1-oic acid, 11,16-dihydroxy-16-methyl-9-oxo-, (11alpha,13E)-(+-)-, misoprostol, Misoprostil, Cytotec, Misogon, UNII-12Z0SU967A, 12Z0SU967A, C21H36O5, C21-H36-O5, CID6436406, CS-O-00767, SC 29333, Prost-13-en-1-oicacid, 11,16-dihydroxy-16-methyl-9-oxo-, (11a,13E)-, (11|A,13E)-(+/-)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic Acid Methyl Ester, 59122-46-2,

Complexity	473
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	1
Exact Mass	368.256g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	368.514g/mol
Monoisotopic Mass	368.256g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	94.8A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	3.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H315-H319-H335-H361
Packing Group	Ⅲ
Precautionary statements	P261-P281-P301+P310-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

Lot Number