cis-5,6-3-[(trans-2-acetamidovinyl)sulfinyl]-6-(1-hydroxy-1-methylethyl)-7-oxo-1-azabicyclo[3,2,o]hept-2-ene-2-carboxylic acid, monosodium salt, hydrate

SpectraBase Compound ID	EImr5omYD4G
InChI	InChI=1S/C14H18N2O6S.Na.H2O/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20;;/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20);;1H2/q;+1;/p-1/b5-4+;;/t8-,10+,23?;;/m1../s1
InChIKey	PMLBGTJXOCCECC-AXGXETKISA-M Google Search
Mol Weight	382.36276928 g/mol
Molecular Formula	C14H19N2NaO7S
Exact Mass	382.081066 g/mol

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SpectraBase Spectrum ID	69Tv2clAs60
Name	cis-5,6-3-[(trans-2-ACETAMIDOVINYL)SULFINYL]-6-(1-HYDROXY-1-METHYLETHYL)-7-OXO-1-AZABICYCLO[3.2.0]HEPT-2-ENE-2-CARBOXYLIC ACID, MONOSODIUM SALT, HYDRATE
Source of Sample	S. Harada, Takeda Chemical Industries, Ltd., Osaka, Japan
Copyright	Copyright © 1980, 1981-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C14H19N2NaO7S
InChI	InChI=1S/C14H18N2O6S.Na.H2O/c1-7(17)15-4-5-23(22)9-6-8-10(14(2,3)21)12(18)16(8)11(9)13(19)20;;/h4-5,8,10,21H,6H2,1-3H3,(H,15,17)(H,19,20);;1H2/q;+1;/p-1/b5-4+;;/t8-,10+,23?;;/m1../s1
InChIKey	PMLBGTJXOCCECC-AXGXETKISA-M
Literature Reference	TETRAHEDRON 39, 75(1983) Abstract-Chemical Abstracts= 99, 5402M(1983)
Molecular Weight	382.363830
Optical Properties	Optical Rotation= (23-26C) -200C (c=0.515, WATER)
Synonyms	1-AZABICYCLO/3.2.0/HEPT-2-ENE- 2-CARBOXYLIC ACID, CIS-5,6-3-//TRANS- 2-ACETAMIDOVINYL/SULFINYL/-6-/1-HYD- ROXY-1-METHYLETHYL/-7-OXO-, MONOSODIUM SALT, HYDRATE
Technique	KBr WAFER