GARDIMYCIN

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

Structure

InChI Key LAWKVNVCUPIOMG-HWWYPGLISA-N
Smiles CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC)NC(=O)[C@@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(O)=O
InChI
InChI=1S/C81H132N20O23/c1-20-40(12)63(79(121)89-45(17)67(109)86-44(16)68(110)90-47(19)81(123)124)101-78(120)62(39(10)11)99-72(114)50(22-3)91-58(103)34-84-66(108)43(15)87-76(118)57(36-102)92-59(104)35-85-70(112)56(32-48-33-83-53-28-26-25-27-49(48)53)97-77(119)61(38(8)9)98-69(111)46(18)88-71(113)51(23-4)93-74(116)54(29-30-60(105)106)95-80(122)64(41(13)21-2)100-73(115)52(24-5)94-75(117)55(31-37(6)7)96-65(107)42(14)82/h25-28,33,37-47,50-52,54-57,61-64,83,102H,20-24,29-32,34-36,82H2,1-19H3,(H,84,108)(H,85,112)(H,86,109)(H,87,118)(H,88,113)(H,89,121)(H,90,110)(H,91,103)(H,92,104)(H,93,116)(H,94,117)(H,95,122)(H,96,107)(H,97,119)(H,98,111)(H,99,114)(H,100,115)(H,101,120)(H,105,106)(H,123,124)/t40-,41-,42+,43+,44-,45+,46+,47+,50+,51+,52+,54+,55-,56+,57+,61-,62-,63-,64-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C81H132N20O23
Molecular Weight 1752.98
AlogP 10.89
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 23.0
Number of Rotational Bond 54.0
Polar Surface Area 723.26
Heavy Atoms 124.0

Cross References

Resources Reference
CAS NUMBER 59165-34-3
NORMAN SUSDAT
CONTENTS