16-Allyl-3-sec-butyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

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Systematic / IUPAC Name: 16-Allyl-3-sec-butyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone

ID: Reference7550

Other Names: Destruxin A;
3-(Butan-2-yl)-5,8,9-trimethyl-6-(propan-2-yl)-16-(prop-2-en-1-yl)dodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone;
6-Isopropyl-5,8,9-trimethyl-16-(prop-2-en-1-yl)-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone ;
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, dodecahydro-5,8,9-trimethyl-6-(1-methylethyl)-3-(1-methylpropyl)-16-(2-propen-1-yl)-

Formula: C29H47N5O7

Spectral Data

16-Allyl-3-sec-butyl-6-isopropyl-5,8,9-trimethyldodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 3/15/2018 8:31:54 AM
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Identificators

InChI InChI=1S/C29H47N5O7/c1-9-12-21-27(38)34-16-11-13-20(34)26(37)31-23(18(5)10-2)28(39)33(8)24(17(3)4)29(40)32(7)19(6)25(36)30-15-14-22(35)41-21/h9,17-21,23-24H,1,10-16H2,2-8H3,(H,30,36)(H,31,37)
InChI Key XIYSEKITPHTMJT-UHFFFAOYSA-N
Canonical SMILES CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C
CAS
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Other Names Destruxin A;
3-(Butan-2-yl)-5,8,9-trimethyl-6-(propan-2-yl)-16-(prop-2-en-1-yl)dodecahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone;
6-Isopropyl-5,8,9-trimethyl-16-(prop-2-en-1-yl)-3-(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone ;
Pyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecine-1,4,7,10,14,17(11H,16H)-hexone, dodecahydro-5,8,9-trimethyl-6-(1-methylethyl)-3-(1-methylpropyl)-16-(2-propen-1-yl)-

In Other Databases

ChEMBL CHEMBL1969309
ChemSpider 109477
PubChem 122810
ChemIDPlus 006686700