TEVERELIX

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D19V7048JK

Structure

InChI Key NOENHWMKHNSHGX-FAZSUBJTSA-N
Smiles CC(C)C[C@H](NC(=O)[C@@H](CCCCNC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc3ccc(Cl)cc3)NC(=O)[C@@H](Cc4ccc5ccccc5c4)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N6CCC[C@@H]6C(=O)NC(C)C(N)=O
InChI
InChI=1S/C74H100ClN15O14/c1-43(2)35-57(66(96)84-56(19-10-11-32-79-44(3)4)73(103)90-34-14-20-63(90)72(102)81-45(5)64(76)94)85-65(95)55(18-9-12-33-80-74(77)104)83-68(98)59(38-48-24-29-54(93)30-25-48)88-71(101)62(42-91)89-70(100)61(40-50-15-13-31-78-41-50)87-69(99)60(37-47-22-27-53(75)28-23-47)86-67(97)58(82-46(6)92)39-49-21-26-51-16-7-8-17-52(51)36-49/h7-8,13,15-17,21-31,36,41,43-45,55-63,79,91,93H,9-12,14,18-20,32-35,37-40,42H2,1-6H3,(H2,76,94)(H,81,102)(H,82,92)(H,83,98)(H,84,96)(H,85,95)(H,86,97)(H,87,99)(H,88,101)(H,89,100)(H3,77,80,104)/t45?,55-,56+,57+,58-,59+,60+,61-,62+,63-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C74H100Cl1N15O14
Molecular Weight 1457.73
AlogP 10.82
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 41.0
Polar Surface Area 479.19
Heavy Atoms 104.0

Cross References

Resources Reference
CAS NUMBER 144743-92-0
NORMAN SUSDAT
FDA SRS D19V7048JK
CONTENTS