AG003OVB

1182-42-9 | Cholesteryl caprylate

AG003OVB

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CAS Number	1182-42-9
Catalog Number	AG003OVB(AGN-PC-0PBN8N)
Chemical Name	Cholesteryl caprylate
EC Number	214-656-2
IUPAC Name	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
InChI	InChI=1S/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
InChI Key	SKLBBRQPVZDTNM-SJTWHRLHSA-N
MDL Number	MFCD00003642
Molecular Formula	C35H60O2
Molecular Weight	512.8497
SMILES	C(CCCCCCC)(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C)C)C
Synonyms	cholesterol octanoate, cholesteryl caprylate, cholesteryl octanoate, cholesteryl octanoate, 13C-labeled, cholesteryl octanoate, 14C-labeled, Cholesteryl caprylate, 1182-42-9, Cholesteryl octanoate, Cholesterol n-Octanoate, Cholesterol n-Caprylate, FR-0368, MFCD00003642, Cholesteryl Octanoate (Caprylate), n-Octanoic Acid Cholesterol Ester, Cholest-5-ene-3-beta-yl octanoate, EINECS 214-656-2, AC1L2RYK, Cholest-5-en-3-ol (3.beta.)-, octanoate, SCHEMBL161053, CTK8A9358, DTXSID00152038, 3.beta.-Octanoyloxycholest-5-ene, 5-Cholesten-3|A-ol 3-octanoate, SKLBBRQPVZDTNM-SJTWHRLHSA-N, 5-Cholesten-3.beta.-ol caprylate, ANW-17102, ZINC79559089, Octanoic acid 3beta-cholesteryl ester, AKOS024306975, 3|A-Hydroxy-5-cholestene 3-octanoate, AN-48766, Cholest-5-en-3-ol (3b)-, 3-octanoate, TR-003145, ST50308046, 182C429, J-003724, Cholesteryl caprylate, United States Pharmacopeia (USP) Reference Standard, (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl octanoate, [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate, [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate, 14-((1R)-1,5-dimethylhexyl)(1S,5S,10S,11S,2R,14R,15R)-2,15-dimethyltetracyclo[ 8.7.0.0<2,7>.0<11,15>]heptadec-7-en-5-yl octanoate, Cholesterylcaprylate, Cholesterol-n-octanoate, Cholesteryl n-octanoate, C35H60O2, AR-1I2182, c0334, CID102015, C35-H60-O2, 119464-32-3,

Complexity	782
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	512.459g/mol
Formal Charge	0
Heavy Atom Count	37
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	512.863g/mol
Monoisotopic Mass	512.459g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	12.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H317-H319
Packing Group
Precautionary statements	P280-P305+P351+P338
Signal Words	warning
UN Code

Certificate of Analysis

Lot Number