Apicidin

SpectraBase Compound ID	BmZcTXbfuBE
InChI	InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
InChIKey	JWOGUUIOCYMBPV-GMFLJSBRSA-N Google Search
Mol Weight	623.8 g/mol
Molecular Formula	C34H49N5O6
Exact Mass	623.368284 g/mol

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SpectraBase Spectrum ID	6pQTahNC2fa
Name	Apicidin
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C34H49N5O6
InChI	InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
InChIKey	JWOGUUIOCYMBPV-GMFLJSBRSA-N
Molecular Weight	623.795 g/mol
SMILES	N1[C@](C(N[C@](C(N[C@](C(N2[C@@](C1=O)(CCCC2)[H])=O)([C@](CC)(C)[H])[H])=O)(Cc1c[n](OC)c2c1cccc2)[H])=O)(CCCCCC(=O)CC)[H]
SPLASH	splash10-001i-7932010000-8db4496a688fd9982b28
Source of Spectrum	J-67-822-1
Synonyms	(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxidanylideneoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-3-[(1S)-1-methylpropyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (3S,6S,9S,12R)-9-(6-ketooctyl)-6-[(1-methoxyindol-3-yl)methyl]-3-[(1S)-1-methylpropyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinone
Wiley ID	1569082