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Home> Encyclopedia > Hot Product Listed 2   > 2-Anthracenesulfonicacid,1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]a...
38916-34-6 structure

2-Anthracenesulfonicacid,1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-,potassium sodium salt (1:?:?)

Iupac Name:(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37R)-19,34-bis(4-aminobutyl)-31-(2-amino-2-oxoethyl)-37-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-13,25,28-tribenzyl-10,16-bis[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-22-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
CAS No.:38916-34-6
Molecular Weight:1637.88
Molecular Formula:C13H14CL3NO (isomer)
Names and Identifiers
Synonyms

2-anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-((3-((2-(sulfooxy)ethyl)phenyl)amino)-, sodium and potassium salts 2-anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-((3-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-, potassium sodium salt 2-anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-((3-((2-(sulfooxy)ethyl)sulfonyl)phenyl)amino)-, potassium sodium salt (1:?:?) 2-Anthracenesulfonicacid,1-amino-9,10-dihydro-9,10-dioxo-4-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-,potassium sodium salt (9CI) PL011216 potassium sodium 1-amino-9,10-dioxo-4-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate

Inchi
InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)
InChkey
NHXLMOGPVYXJNR-UHFFFAOYSA-N
Canonical Smiles
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(C)N)C(=O)O)CO)C(C)O)CC6=CC=CC=C6)O
Isomers Smiles
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H]
(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@
H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)
CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O
Properties
Density
1.023
Boiling Point
457.8°Cat760mmHg
Refractive Index
1.669
Flash Point
262.7°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:1637.88g/mol
  • Molecular Formula:C13H14CL3NO
  • Compound Is Canonicalized:False
  • Exact Mass:1636.717
  • Monoisotopic Mass:1636.717
  • Complexity:3240
  • Rotatable Bond Count:26
  • Hydrogen Bond Donor Count:22
  • Hydrogen Bond Acceptor Count:24
  • Topological Polar Surface Area:664A^2
  • Heavy Atom Count:115
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:15
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB//gBgAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgQQCAAADDzl3ga+yPLJkgCo AzX3XACCgCAxAiAI2aG4ZJgKcP7A0bGUYAhitgDYyAcdicCOgAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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