AG00I9IO

533-87-9 | Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-

AG00I9IO

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CAS Number	533-87-9
Catalog Number	AG00I9IO(AGN-PC-0SF0RE)
Chemical Name	Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-
EC Number	208-578-8
IUPAC Name	(9R,10S)-9,10,16-trihydroxyhexadecanoic acid
InChI	InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)/t14-,15+/m1/s1
InChI Key	MEHUJCGAYMDLEL-CABCVRRESA-N
MDL Number	MFCD00135596
Molecular Formula	C16H32O5
Molecular Weight	304.4223
NSC Number	7668
SMILES	O=C(O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCO
Synonyms	alpha-Aleuritic acid, 533-87-9, (9R,10S)-9,10,16-trihydroxyhexadecanoic acid, NSC7668, erythro-Aleuritic acid, Aleuritic acid (alpha), Synthetic aleuritic acid, DL-erythro-Aleuritic acid, (+-)-erythro-Aleuritic acid, Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(+-)-, NSC 7668, EINECS 208-578-8, BRN 1727724, Hexadecanoic acid, 9,10,16-trihydroxy-, (9R,10S)-rel-, AI3-26305, Aleuritic acid, tech., 8,9,15-Trihydroxypentadecane-1-carboxylic acid, DL-erythro-9,10,16-Trihydroxyhexadecanoic acid, Hexadecanoic acid, 9,10,16-trihydroxy-, erythro-, DL-, aleuritic-acid, MFCD00135596, (9r,10s)-rel-9,10,16-trihydroxyhexadecanoic acid, (.+-.)-Aleuritic acid, AC1L5BF3, AC1Q5W5K, 3-03-00-00901 (Beilstein Handbook Reference), Hexadecanoic acid, 9,10,16-trihydroxy-, (theta,S)-(+/-)-, 9,16-Trihydroxypalmitic acid, (+)-erythro-Aleuritic acid, 95%, 9,10,16-trihydroxy-palmitic acid, Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-(.+-.)-, NSC-7668, ZINC4261791, AKOS030504160, MCULE-6487088973, AS-47654, trans-9,10,16-Trihydroxyhexadecanoic acid, (10S,9R)-9,10,16-Trihydroxyhexadecanoic acid, Hexadecanoic acid,10,16-trihydroxy-, (R*,S*)-(.+-.)-, UNII-442LQ2K03A component MEHUJCGAYMDLEL-CABCVRRESA-N, Hexadecanoic acid, 9,10,16-trihydroxy-, ( theta,S)-(+/-)-, Aleuritic acid, United States Pharmacopeia (USP) Reference Standard, Aleuritic acid, Aleuritolic acid, UNII-442LQ2K03A, 442LQ2K03A, 9,10,16-Trihydroxyhexadecanoic acid, KST-1A6275, C16H32O5, AR-1A7379, CID222178, C16-H32-O5, Hexadecanoic acid, 9,10,16-trihydroxy-, (R*,S*)-, 58850-94-5,

Complexity	245
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	304.225g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	304.427g/mol
Monoisotopic Mass	304.225g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	98A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302-H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number