SULFOMYXIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 094M0E38I6

Structure

InChI Key IBXMIMUNGWUQJT-LBLHMCFUSA-N
Smiles CCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O
InChI
InChI=1S/C53H92N16O13/c1-6-7-9-14-41(72)60-33(15-21-54)48(77)69-43(31(5)71)53(82)65-36(18-24-57)45(74)64-38-20-26-59-52(81)42(30(4)70)68-49(78)37(19-25-58)62-44(73)34(16-22-55)63-50(79)39(27-29(2)3)66-51(80)40(28-32-12-10-8-11-13-32)67-46(75)35(17-23-56)61-47(38)76/h8,10-13,29-31,33-40,42-43,70-71H,6-7,9,14-28,54-58H2,1-5H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,80)(H,67,75)(H,68,78)(H,69,77)/t30-,31-,33+,34+,35+,36+,37+,38+,39+,40+,42+,43+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C53H92N16O13
Molecular Weight 1160.7
AlogP 2.97
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 27.0
Polar Surface Area 529.05
Heavy Atoms 82.0

Cross References

Resources Reference
CAS NUMBER 1405-52-3
NORMAN SUSDAT
FDA SRS 094M0E38I6
CONTENTS