ORITAVANCIN

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PUG62FRZ2E

Structure

InChI Key VHFGEBVPHAGQPI-MYYQHNLBSA-N
Smiles CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)[C@@H](O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@H]%11C[C@](C)(NCc%12ccc(cc%12)c%13ccc(Cl)cc%13)[C@@H](O)[C@H](C)O%11)c(Cl)c2
InChI
InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66+,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C86H97Cl3N10O26
Molecular Weight 1790.56
AlogP 10.59
Hydrogen Bond Acceptor 28.0
Hydrogen Bond Donor 21.0
Number of Rotational Bond 19.0
Polar Surface Area 582.91
Heavy Atoms 125.0

Cross References

Resources Reference
CAS NUMBER 171099-57-3
NORMAN SUSDAT
FDA SRS PUG62FRZ2E
CONTENTS