3-Benzoyloxy-6-chlorocholest-7-ene

SpectraBase Compound ID	JuR9gQdvty4
InChI	InChI=1S/C34H49ClO2/c1-22(2)10-9-11-23(3)27-14-15-28-26-21-31(35)30-20-25(37-32(36)24-12-7-6-8-13-24)16-18-34(30,5)29(26)17-19-33(27,28)4/h6-8,12-13,21-23,25,27-31H,9-11,14-20H2,1-5H3/t23-,25?,27-,28+,29+,30?,31?,33-,34-/m1/s1
InChIKey	UKWQLUBQPDACSU-NBHRLDKUSA-N Google Search
Mol Weight	525.2 g/mol
Molecular Formula	C34H49ClO2
Exact Mass	524.342109 g/mol

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SpectraBase Spectrum ID	9ph6Xk7jeyt
Name	3-Benzoyloxy-6-chlorocholest-7-ene
Alternate Name(s)	3-BOCCE 6-Chlorocholest-7-en-3-ol benzoate, (3beta,5alpha,6alpha)- Cholest-7-en-3-ol, 6-chloro-, benzoate, (3beta,5alpha,6alpha)- benzoic acid [(9R,10R,13R,14R,17R)-6-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester [(9R,10R,13R,14R,17R)-6-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate [(9R,10R,13R,14R,17R)-6-chloro-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate [(9R,10R,13R,14R,17R)-6-chloranyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CAS Registry Number	113274-91-2
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C34H49ClO2
InChI	InChI=1S/C34H49ClO2/c1-22(2)10-9-11-23(3)27-14-15-28-26-21-31(35)30-20-25(37-32(36)24-12-7-6-8-13-24)16-18-34(30,5)29(26)17-19-33(27,28)4/h6-8,12-13,21-23,25,27-31H,9-11,14-20H2,1-5H3/t23-,25?,27-,28+,29+,30?,31?,33-,34-/m1/s1
InChIKey	UKWQLUBQPDACSU-NBHRLDKUSA-N
Molecular Weight	525.217 g/mol
SMILES	C=12[C@@]([C@]3(CCC(OC(=O)c4ccccc4)CC3C(C1)Cl)C)(CC[C@]1([C@]2(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H]
SPLASH	splash10-000i-9510000000-a327f44453220eb53891
Source of Spectrum	J-53-1718-6
Wiley ID	1402631