1H-Pyrano[3,2-e][4,7]benzodioxacyclotetradecin, benzoic acid deriv.

SpectraBase Compound ID	ClAmygUlR6D
InChI	InChI=1S/C37H49BrO8/c1-22(2)20-32(40)44-30-21-43-36-34(33(30)46-35(41)26-10-12-27(38)13-11-26)45-31(39)16-18-37(7)28(23(3)4)15-9-25(6)29(37)14-8-24(5)17-19-42-36/h9-13,20,24,28-30,33-34,36H,3,8,14-19,21H2,1-2,4-7H3/t24-,28-,29-,30-,33-,34+,36+,37-/m0/s1
InChIKey	LZLSQMKKCZUDQK-JWMSYZIWSA-N Google Search
Mol Weight	701.7 g/mol
Molecular Formula	C37H49BrO8
Exact Mass	700.261082 g/mol

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SpectraBase Spectrum ID	4GrizbXcE28
Name	1H-Pyrano[3,2-e][4,7]benzodioxacyclotetradecin, benzoic acid deriv.
CAS Registry Number	122899-10-9
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C37H49BrO8
InChI	InChI=1S/C37H49BrO8/c1-22(2)20-32(40)44-30-21-43-36-34(33(30)46-35(41)26-10-12-27(38)13-11-26)45-31(39)16-18-37(7)28(23(3)4)15-9-25(6)29(37)14-8-24(5)17-19-42-36/h9-13,20,24,28-30,33-34,36H,3,8,14-19,21H2,1-2,4-7H3/t24-,28-,29-,30-,33-,34+,36+,37-/m0/s1
InChIKey	LZLSQMKKCZUDQK-JWMSYZIWSA-N
Molecular Weight	701.695 g/mol
SMILES	[C@]12([C@@](OC(c3ccc(cc3)Br)=O)([C@@](OC(C=C(C)C)=O)(CO[C@]1(OCC[C@](CC[C@@]1([C@@](CCC(O2)=O)([C@@](CC=C1C)(C(=C)C)[H])C)[H])(C)[H])[H])[H])[H])[H]
SPLASH	splash10-001i-7900000000-c3b6458ecb592bae3cfa
Source of Spectrum	J-54-5346-10
Synonyms	Benzoic acid, 4-bromo-, 2,3,4a,6,7,8,9,10,10a,13,14,14a,15,16,17,18a-hexadecahydro-8,11,14a-trimethyl-14-(1-methylethenyl)-2-[(3-methyl-1-oxo-2-butenyl)oxy]-17-oxo-1H-pyrano[3,2-e][4,7]benzodioxacyclotetradecin-1-yl ester, [1S-(1R,2R,4aS,8R,10aR,14R,14aR,18aS)]- (1S,2S,4aR,8S,10aS,14S,14aS,18aR)-14-isopropenyl-8,11,14a-trimethyl-2-[(3-methyl-2-butenoyl)oxy]-17-oxo-2,3,4a,6,7,8,9,10,10a,13,14,14a,15,16,17,18a-hexadecahydro-1H-pyrano[3,2-e][4,7]benzodioxacyclotetradecin-1-yl 4-bromobenzoate
Wiley ID	1415041