BERUBICIN

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Synonyms
Status
Molecule Category Free-form
UNII 6QPN83HK2M
EPA CompTox DTXSID70217986

Structure

InChI Key FIGNGSHKNAHTSH-JJMFXPFOSA-N
Smiles COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](OCc2ccccc2)[C@H](C)O1
InChI
InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H35NO11
Molecular Weight 633.65
AlogP 2.23
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 195.07
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 46.0

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL2110580
FDA SRS 6QPN83HK2M
PubChem 9874592
ZINC ZINC000072267022
CONTENTS