(1S,2R,2'S)-(+)-1-(N-benzyloxycarbonylamino)-2-[2'-hydroxy-2'-methoxycarbonyl-2'-([1R,3S,4S,5S]-4-acetoxy-1-methoxycarbonylbicyclo[3.1.0]hexane-3-yl)ethylaminocaronyl]cyclopropane-1-carboxylic acid methyl ester

SpectraBase Compound ID	C7rvFX9WIMJ
InChI	InChI=1S/C28H34N2O12/c1-15(31)42-20-17-10-26(17,22(33)38-2)11-18(20)28(37,24(35)40-4)14-29-21(32)19-12-27(19,23(34)39-3)30-25(36)41-13-16-8-6-5-7-9-16/h5-9,17-20,37H,10-14H2,1-4H3,(H,29,32)(H,30,36)/t17-,18+,19+,20-,26-,27+,28-/m1/s1
InChIKey	FFFXKOWFDSUAPJ-QHTRKMPFSA-N Google Search
Mol Weight	590.6 g/mol
Molecular Formula	C28H34N2O12
Exact Mass	590.211175 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	BLXAWc2Gerh
Name	(1S,2R,2'S)-(+)-1-(N-benzyloxycarbonylamino)-2-[2'-hydroxy-2'-methoxycarbonyl-2'-([1R,3S,4S,5S]-4-acetoxy-1-methoxycarbonylbicyclo[3.1.0]hexane-3-yl)ethylaminocaronyl]cyclopropane-1-carboxylic acid methyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	590.211174531 u
Formula	C28H34N2O12
InChI	InChI=1S/C28H34N2O12/c1-15(31)42-20-17-10-26(17,22(33)38-2)11-18(20)28(37,24(35)40-4)14-29-21(32)19-12-27(19,23(34)39-3)30-25(36)41-13-16-8-6-5-7-9-16/h5-9,17-20,37H,10-14H2,1-4H3,(H,29,32)(H,30,36)/t17-,18+,19+,20-,26-,27+,28-/m1/s1
InChIKey	FFFXKOWFDSUAPJ-QHTRKMPFSA-N
Molecular Weight	590.582 g/mol
SMILES	[C@@]12([C@@]([C@@](OC(=O)C)([C@](C2)([C@@](C(=O)OC)(CNC([C@]2([C@](NC(=O)OCC3=CC=CC=C3)(C(=O)OC)C2)[H])=O)O)[H])[H])(C1)[H])C(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.947289