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Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,27-diol, 5,17-bis(1,1-dimethylethyl)-26,28-diethoxy-, stereoisomer
SpectraBase Compound ID JxvOOASF44p
InChI InChI=1S/C40H48O4/c1-9-43-37-29-17-25-13-11-15-27(35(25)41)19-31-23-34(40(6,7)8)24-32(38(31)44-10-2)20-28-16-12-14-26(36(28)42)18-30(37)22-33(21-29)39(3,4)5/h11-16,21-24,41-42H,9-10,17-20H2,1-8H3
InChIKey JBKJKUWGONWRRI-UHFFFAOYSA-N
Mol Weight 592.8 g/mol
Molecular Formula C40H48O4
Exact Mass 592.35526 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID FpMTOdG2wJR
Name Pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,27-diol, 5,17-bis(1,1-dimethylethyl)-26,28-diethoxy-, stereoisomer
CAS Registry Number 129568-36-1
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H48O4
InChI InChI=1S/C40H48O4/c1-9-43-37-29-17-25-13-11-15-27(35(25)41)19-31-23-34(40(6,7)8)24-32(38(31)44-10-2)20-28-16-12-14-26(36(28)42)18-30(37)22-33(21-29)39(3,4)5/h11-16,21-24,41-42H,9-10,17-20H2,1-8H3
InChIKey JBKJKUWGONWRRI-UHFFFAOYSA-N
Molecular Weight 592.820 g/mol
SMILES Oc1c2Cc3c(c(Cc4c(c(Cc5c(c(Cc1ccc2)cc(c5)C(C)(C)C)OCC)ccc4)O)cc(c3)C(C)(C)C)OCC
SPLASH splash10-0gb9-0950060000-43344bd1534d61876588
Source of Spectrum J-55-5643-14
Synonyms 5,17-bis(1,1-dimethylethyl)-26,28-diethoxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,27-diol 5,17-ditert-butyl-26,28-diethoxypentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,27-diol
Wiley ID 1409551