Compound Summary for: CID 16129680

Molecular Formula: C78H121N21O20   Molecular Weight: 1672.92404   InChIKey: PCJGZPGTCUMMOT-UHFFFAOYSA-N
Compound Information
CID 16129680
Create Date: 2007-07-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 1672.92404 [g/mol]
Molecular FormulaC78H121N21O20
XLogP3-AA-3
H-Bond Donor23
H-Bond Acceptor23
Rotatable Bond Count52
Exact Mass1671.909675
MonoIsotopic Mass1671.909675
Topological Polar Surface Area669
Heavy Atom Count119
Formal Charge0
Complexity3500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Descriptors
InChIInChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)
InChIKeyPCJGZPGTCUMMOT-UHFFFAOYSA-N
Canonical SMILESCCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5
Isomeric SMILESCCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC(C)C)NC(=O)C5CCC(=O)N5
Old Version Substance Information