N,N'-{(1S,4S,7R,11S,14S,17S,20R,24S)-2,4,12,15,17,25-HEXAMETHYL-11,24-BIS[(2R)-3-METHYLBUTAN-2-YL]-3,6,10,13,16,19,23,26-OCTAOXO-9,22-DIOXA-28,29-DITHIA-2,5,12,15,18,25-HEXAAZABICYCLO[12.12.4]TRIACONTANE-7,20-DIYL}DIQUINOXALINE-2-CARBOXAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key AAKHBCYMJPWUTO-KPBROAOMSA-N
Smiles C[C@H]1C(=O)N([C@@H]2CSSC[C@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)c3cnc4ccccc4n3)C(C)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)C(C)C(C)C)NC(=O)c5cnc6ccccc6n5)C)C)C
InChI
InChI=1S/C54H70N12O12S2/c1-27(2)29(5)43-53(75)77-23-39(61-45(67)37-21-55-33-17-13-15-19-35(33)59-37)47(69)57-32(8)50(72)64(10)42-26-80-79-25-41(51(73)65(43)11)63(9)49(71)31(7)58-48(70)40(24-78-54(76)44(30(6)28(3)4)66(12)52(42)74)62-46(68)38-22-56-34-18-14-16-20-36(34)60-38/h13-22,27-32,39-44H,23-26H2,1-12H3,(H,57,69)(H,58,70)(H,61,67)(H,62,68)/t29?,30?,31-,32-,39+,40+,41+,42+,43-,44-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H70N12O12S2
Molecular Weight 1142.47
AlogP 4.7
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 315.76
Heavy Atoms 80.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 20055265
ChemSpider 16736475.0
CONTENTS