EPIDERMIN

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

Structure

InChI Key VCLSKLURHNPGLB-YFAGUMSGSA-N
Smiles CCC(C)C(N)C(=O)NC(C)C(=O)NC1CSCC(NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCN)NC1=O)C(C)CC)C(=O)NC3C(C)SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(=CC)/C(=O)NCC(=O)NC5CSCC6NC(=O)C(Cc7ccc(O)cc7)NC(=O)C(CSC=C/NC6=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc8ccccc8)NC5=O
InChI
InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h12-17,23-26,30-33,36,51-55,61-73,77-79,124H,9-11,18-22,27-29,34-35,37-50,99-100,102H2,1-8H3,(H2,101,125)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b103-36?,110-60+

Physicochemical Descriptors

Property Name Value
Molecular Formula C98H141N25O23S4
Molecular Weight 2163.95
AlogP 10.52
Hydrogen Bond Acceptor 30.0
Hydrogen Bond Donor 24.0
Number of Rotational Bond 36.0
Polar Surface Area 808.16
Heavy Atoms 150.0

Cross References

Resources Reference
CAS NUMBER 99165-17-0
NORMAN SUSDAT
CONTENTS