Compound Summary for: CID 70687275

Molecular Formula: C57H69N11O10S2   Molecular Weight: 1132.35546   InChIKey: LTEFVESASINCIE-NLNVPAFCSA-N
Compound Information
CID 70687275
Create Date: 2013-02-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1132.35546 [g/mol]
Molecular FormulaC57H69N11O10S2
XLogP3-AA1.9
H-Bond Donor13
H-Bond Acceptor14
Rotatable Bond Count18
Exact Mass1131.467029
MonoIsotopic Mass1131.467029
Topological Polar Surface Area395
Heavy Atom Count80
Formal Charge0
Complexity2080
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
IUPAC Name(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/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/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)/t40-,43-,44-,45+,46+,47-,48-,49-/m0/s1
InChIKeyLTEFVESASINCIE-NLNVPAFCSA-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
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
Old Version Substance Information