1H-pyrrole-2-carboxylic acid [(4aS,5R,6S,8aR)-5-[(E)-5-[(4-amino-6-methylamino-pyrimidin-5-yl)-formyl-amino]-3-methyl-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl ester

SpectraBase Compound ID	FDYmgHoQBng
InChI	InChI=1S/C31H44N6O3/c1-21(13-17-37(20-38)26-27(32)35-19-36-28(26)33-5)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-40-29(39)24-9-7-16-34-24/h7-9,13,16,19-20,22,25,34H,6,10-12,14-15,17-18H2,1-5H3,(H3,32,33,35,36)/b21-13+/t22-,25-,30+,31-/m0/s1
InChIKey	QMWSOCFQOVCRKD-ASNXGRPXSA-N Google Search
Mol Weight	548.7 g/mol
Molecular Formula	C31H44N6O3
Exact Mass	548.347489 g/mol

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SpectraBase Spectrum ID	17MqgPbbtPC
Name	1H-pyrrole-2-carboxylic acid [(4aS,5R,6S,8aR)-5-[(E)-5-[(4-amino-6-methylamino-pyrimidin-5-yl)-formyl-amino]-3-methyl-pent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl ester
Compound Number	5
Copyright	Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula	C31H44N6O3
InChI	InChI=1S/C31H44N6O3/c1-21(13-17-37(20-38)26-27(32)35-19-36-28(26)33-5)11-14-30(3)22(2)12-15-31(4)23(8-6-10-25(30)31)18-40-29(39)24-9-7-16-34-24/h7-9,13,16,19-20,22,25,34H,6,10-12,14-15,17-18H2,1-5H3,(H3,32,33,35,36)/b21-13+/t22-,25-,30+,31-/m0/s1
InChIKey	QMWSOCFQOVCRKD-ASNXGRPXSA-N
Literature Reference Author	G.R.PETTIT,Y.TANG,Q.ZHANG,G.T.BOURNE,C.A.ARM,J.E.LEET,J.C.KN IGHT,R.K.PETTIT,J.C.
Literature Reference Citation	J.NAT.PROD.,76,420(2013)
Literature Reference DOI	10.1021/np300828y
Molecular Weight	548.729 g/mol
Sample ID	42300
Solvent	CDCl3