AG003OVD

7144-08-3 | (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl carbonochloridate

AG003OVD

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CAS Number	7144-08-3
Catalog Number	AG003OVD(AGN-PC-0TYXI4)
Chemical Name	(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl carbonochloridate
EC Number	230-447-9
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] carbonochloridate
InChI	InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChI Key	QNEPTKZEXBPDLF-JDTILAPWSA-N
MDL Number	MFCD00003633
Molecular Formula	C28H45ClO2
Molecular Weight	449.1087
NSC Number	59689
SMILES	C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCCC(C)C)C)(CC4)[H])[H])(CC=C1C[C@@H](OC(Cl)=O)CC2)[H])[H]
Synonyms	Cholesterol chloroformate, Cholesteryl chloroformate, 7144-08-3, Cholesterol, chloroformate, Cholesteryloxycarbonyl chloride, QNEPTKZEXBPDLF-JDTILAPWSA-N, cholesterylchloroformate, Cholest-5-en-3-ol (3.beta.)-, carbonochloridate, cholesterol chlorocarbonate, SCHEMBL26003, AC1L398W, Cholesteryl chloroformate, 95%, CHLOLESTEROL CHLOROFORMATE, CTK8A8957, Cholesterol, chloroformate (8CI), Chloroformic Acid Cholesterol Ester, ACN-S002090, NSC59689, ZINC3860284, EINECS 230-447-9, ANW-14087, CC-965, NSC 59689, NSC-59689, AKOS024386379, Cholest-5-en-3-yl chloridocarbonate #, Cholest-5-ene-3-beta-yl chloroformate, RTR-023498, ST2412728, ST51037561, (3beta)-Cholest-5-en-3-yl carbonochloridate, Cholest-5-en-3-ol (3beta)-, carbonochloridate, W-104526, Cholest-5-en-3-ol (3beta)-, 3-(carbonochloridate), (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl chloroformate, (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 carbonochloridate, [(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] carbonochloridate, 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 chloroformate, Methanesulfonic anhydride, 97%, AR-1I2173, c0694, Cholesteryl chloroformate, 98% 25g, CID111262, MFCD00003633, 7505-02-4,

Complexity	699
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	448.311g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	449.116g/mol
Monoisotopic Mass	448.311g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	10.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H314
Packing Group	Ⅱ
Precautionary statements	P280-P305+P351+P338-P310
UN Code	UN 3261

Certificate of Analysis

Lot Number