Compound Summary for: CID 70687274

Molecular Formula: C59H73N11O12S2   Molecular Weight: 1192.40742   InChIKey: KPOAFXXBILLWJW-PGQKQTJTSA-N
Compound Information
CID 70687274
Create Date: 2013-02-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1192.40742 [g/mol]
Molecular FormulaC59H73N11O12S2
H-Bond Donor14
H-Bond Acceptor16
Rotatable Bond Count18
Exact Mass1191.488159
MonoIsotopic Mass1191.488159
Topological Polar Surface Area433
Heavy Atom Count84
Formal Charge0
Complexity2110
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Nameacetic acid;(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-phenylpropanoic acid
InChIInChI=1S/C57H69N11O10S2.C2H4O2/c1-32(2)49-56(76)62-43(18-10-11-23-58)51(71)64-45(27-36-29-61-42-17-9-7-15-39(36)42)53(73)63-44(24-34-19-21-37(69)22-20-34)52(72)67-47(54(74)65-46(57(77)78)25-33-12-4-3-5-13-33)30-79-80-31-48(55(75)68-49)66-50(70)40(59)26-35-28-60-41-16-8-6-14-38(35)41;1-2(3)4/h3-9,12-17,19-22,28-29,32,40,43-49,60-61,69H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H,62,76)(H,63,73)(H,64,71)(H,65,74)(H,66,70)(H,67,72)(H,68,75)(H,77,78);1H3,(H,3,4)/t40-,43-,44-,45+,46+,47-,48-,49-;/m0./s1
InChIKeyKPOAFXXBILLWJW-PGQKQTJTSA-N
Canonical SMILESCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC2=CNC3=CC=CC=C32)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN.CC(=O)O
Isomeric SMILESCC(C)[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)N1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN.CC(=O)O
Old Version Substance Information