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(2S)-2-azanyl-5-octylsulfonyloxy-5-oxidanylidene-pentanoic acid

Systemtic Name:	(2S)-2-azanyl-5-octylsulfonyloxy-5-oxidanylidene-pentanoic acid
Openeye Name:	(2S)-2-amino-5-octylsulfonyloxy-5-oxo-pentanoic acid
CAS Name:	(2S)-2-amino-5-octylsulfonyloxy-5-oxopentanoic acid
IUPAC Name:	(2S)-2-amino-5-octylsulfonyloxy-5-oxopentanoic acid
Traditional Name:	(2S)-2-amino-5-keto-5-octylsulfonyloxy-valeric acid
Formula:	C₁₃H₂₅NO₆S
MolecularWeight:	323.4057

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCS(=O)(=O)OC(=O)CCC(C(=O)O)N

Isomeric SMILES

CCCCCCCCS(=O)(=O)OC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C13H25NO6S/c1-2-3-4-5-6-7-10-21(18,19)20-12(15)9-8-11(14)13(16)17/h11H,2-10,14H2,1H3,(H,16,17)/t11-/m0/s1

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[(9E)-9-[(4E)-2-carboxy-4-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylimino]cyclohexa-2,5-dien-1-ylidene]-6-(dimethylamino)xanthen-3-yl]-trimethyl-azanium
(1S,3R,4E,6E,8E,10E,12E,14E,16Z,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid; diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate
(E)-N-[(6S,12S,15S,18R,21S,27S,30S)-6,15,27-tris[3-[ethanoyl(oxidanyl)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,14,17,20,23,26,29-decakis(oxidanylidene)-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
(1S,3R,18S,19R,20R,21S,25R,27R,30R,31R,33S,35R,37S,38R)-3-[(2R,3S,4S,5S,6R)-4-azanyl-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-18,20,21-trimethyl-19,25,27,30,31,33,35,37-octakis(oxidanyl)-23-oxidanylidene-22,39-dioxabicyclo[33.3.1]nonatriaconta-4,6,8,10,12,14,16-heptaene-38-carboxylic acid; S-(fluoranylmethyl) (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioate
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