Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0WX9996O2G

Structure

InChI Key FSBZBQUUCNYWOK-YIOPJBSBSA-N
Smiles CCC/C=CC=C/C(=O)N[C@@H](CC(N)=O)C(=O)NC(CC(N)=O)C(=O)N[C@H](C1CCC(O)CC1)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](C2CCC(O)CC2)C(=O)N[C@H](C3CCC(O)CC3)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@H](CCCN)C(=O)NC(C5CCC(O)CC5)C(=O)N[C@@H]([C@H](C)O)C(=O)NC(C6CCC(O)CC6)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NC(C7CCC(O)C(Cl)C7)C(O)=O
InChI
InChI=1S/C106H170ClN21O30/c1-8-9-10-11-15-22-80(140)114-75(50-78(110)138)96(147)118-76(51-79(111)139)97(148)124-86(60-25-36-66(133)37-26-60)102(153)117-72(21-17-46-109)92(143)120-83(56(6)130)100(151)126-89(63-31-42-69(136)43-32-63)105(156)127-88(62-29-40-68(135)41-30-62)104(155)121-82(55(5)129)99(150)119-74(48-58-18-13-12-14-19-58)95(146)116-71(20-16-45-108)93(144)123-87(61-27-38-67(134)39-28-61)103(154)122-84(57(7)131)101(152)125-85(59-23-34-65(132)35-24-59)98(149)112-52-81(141)115-73(47-53(2)3)94(145)113-54(4)91(142)128-90(106(157)158)64-33-44-77(137)70(107)49-64/h10-15,18-19,22,53-57,59-77,82-90,129-137H,8-9,16-17,20-21,23-52,108-109H2,1-7H3,(H2,110,138)(H2,111,139)(H,112,149)(H,113,145)(H,114,140)(H,115,141)(H,116,146)(H,117,153)(H,118,147)(H,119,150)(H,120,143)(H,121,155)(H,122,154)(H,123,144)(H,124,148)(H,125,152)(H,126,151)(H,127,156)(H,128,142)(H,157,158)/b11-10-,22-15-/t54-,55+,56+,57+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71-,72-,73+,74+,75+,76?,77?,82+,83-,84+,85?,86-,87?,88-,89-,90?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C106H170Cl1N21O30
Molecular Weight 2252.21
AlogP 10.45
Hydrogen Bond Acceptor 31.0
Hydrogen Bond Donor 33.0
Number of Rotational Bond 61.0
Polar Surface Area 913.6
Heavy Atoms 158.0

Cross References

Resources Reference
CAS NUMBER 76168-82-6
NORMAN SUSDAT
FDA SRS 0WX9996O2G