OMADACYCLINE

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Synonyms
Status
Molecule Category Free-form
ATC J01AA15
UNII 090IP5RV8F

Structure

InChI Key JEECQCWWSTZDCK-IQZGDKDPSA-N
Smiles CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
InChI
InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H40N4O7
Molecular Weight 556.66
AlogP 1.32
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 176.66
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 40.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL1689772
DrugBank DB12455
DrugCentral 5299
FDA SRS 090IP5RV8F
Guide to Pharmacology 10839
PubChem 54697325
SureChEMBL SCHEMBL1525961
ZINC ZINC000004836283
CONTENTS