OMIGANAN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 618SLL9VBS

Structure

InChI Key MVPAMLBUDIFYGK-BHDRXCTLSA-N
Smiles CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)N8CCC[C@H]8C(=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
InChI
InChI=1S/C90H127N27O12/c1-5-51(4)75(92)85(127)113-68(41-50(2)3)80(122)109-67(32-18-38-102-90(98)99)79(121)114-71(44-54-48-105-62-27-12-8-23-58(54)62)86(128)116-39-19-34-74(116)84(126)112-70(43-53-47-104-61-26-11-7-22-57(53)61)82(124)115-72(45-55-49-106-63-28-13-9-24-59(55)63)87(129)117-40-20-33-73(117)83(125)111-69(42-52-46-103-60-25-10-6-21-56(52)60)81(123)110-66(31-17-37-101-89(96)97)78(120)108-65(30-16-36-100-88(94)95)77(119)107-64(76(93)118)29-14-15-35-91/h6-13,21-28,46-51,64-75,103-106H,5,14-20,29-45,91-92H2,1-4H3,(H2,93,118)(H,107,119)(H,108,120)(H,109,122)(H,110,123)(H,111,125)(H,112,126)(H,113,127)(H,114,121)(H,115,124)(H4,94,95,100)(H4,96,97,101)(H4,98,99,102)/t51-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C90H127N27O12
Molecular Weight 1778.02
AlogP 9.66
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 26.0
Number of Rotational Bond 49.0
Polar Surface Area 678.91
Heavy Atoms 129.0

Cross References

Resources Reference
CAS NUMBER 204248-78-2
NORMAN SUSDAT
FDA SRS 618SLL9VBS
CONTENTS