Compound Summary for: CID 56928193

Molecular Formula: C38H47N5O7S2   Molecular Weight: 749.93908   InChIKey: JITODEVMIJLXIR-DKNYXMQZSA-N
Compound Information
CID 56928193
Create Date: 2012-04-05
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 749.93908 [g/mol]
Molecular FormulaC38H47N5O7S2
XLogP3-AA4.8
H-Bond Donor2
H-Bond Acceptor10
Rotatable Bond Count8
Exact Mass749.291691
MonoIsotopic Mass749.291691
Topological Polar Surface Area194
Heavy Atom Count52
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
InChIInChI=1S/C38H47N5O7S2/c1-21(2)35-40-30(20-51-35)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24+,27+,28+,38+/m0/s1
InChIKeyJITODEVMIJLXIR-DKNYXMQZSA-N
Canonical SMILESCC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=CSC(=N7)C(C)C)OC
Isomeric SMILESCC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCCC/C=C\[C@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=CSC(=N7)C(C)C)OC
Old Version Substance Information