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Rubradirin B

CAT: 0013-GTR19198551-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198551-02Size:100 mg
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Description
Rubradirin B is a structural analog of rubradirin with comparable antibacterial properties, though it exhibits reduced potency. This small molecule antibiotic is utilized in microbiological research to study bacterial inhibition mechanisms and structure-activity relationships in both in vitro assays and experimental models.
CAS Number
68833-11-4
Field of Research
Infectious Disease & Virology
Smiles
COc1ccc2c (O) c (NC (=O) c3ccc (O) c (n3) C (=O) O[C@@H]3[C@@H] (C) \C=C (C) /C (=O) c4c (O) c (C) cc5C (=O) C6=C (O[C@@] (C) (CN6) C (=O) [C@H]3O) C (=O) c45) c (=O) oc2c1 |t:26,40|
Molecular Formula
C40H33N3O15
Molecular Weight
795.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rubradirin B

Rubradirin B is a hydroxycoumarin.

CAS Number68833-11-4
PubChem CID139589133
IUPAC Name[(10E,12S,13S,14R,16S)-7,14-dihydroxy-6,10,12,16-tetramethyl-2,9,15,21-tetraoxo-20-oxa-18-azatetracyclo[14.3.1.14,19.03,8]henicosa-1(19),3,5,7,10-pentaen-13-yl] 3-hydroxy-6-[(4-hydroxy-7-methoxy-2-oxochromen-3-yl)carbamoyl]pyridine-2-carboxylate
Molecular FormulaC40H33N3O15
Molecular Weight795.7
XLogP4.4
Topological Polar Surface Area274
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Heavy Atom Count58
Formal Charge0
Complexity1910
SMILES
C[C@H]1/C=C(/C(=O)C2=C(C(=CC3=C2C(=O)C4=C(C3=O)NC[C@](O4)(C(=O)[C@@H]([C@H]1OC(=O)C5=C(C=CC(=N5)C(=O)NC6=C(C7=C(C=C(C=C7)OC)OC6=O)O)O)O)C)C)O)\C
InChI
InChI=1S/C40H33N3O15/c1-14-10-16(3)34(33(50)36(51)40(4)13-41-26-31(48)19-11-15(2)29(46)24(28(14)45)23(19)32(49)35(26)58-40)57-38(53)25-21(44)9-8-20(42-25)37(52)43-27-30(47)18-7-6-17(55-5)12-22(18)56-39(27)54/h6-12,16,33-34,41,44,46-47,50H,13H2,1-5H3,(H,43,52)/b14-10+/t16-,33+,34-,40-/m0/s1
InChIKey
ZSKMTRIUAGAHRS-VKSKXNLGSA-N
Chemical Structure
2D Structure
2D structure of Rubradirin B
CAS: 68833-11-4
CID: 139589133
Formula: C40H33N3O15
MW: 795.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.7
XLogP34.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count17
Rotatable Bond Count6
Exact Mass795.19116735
Monoisotopic Mass795.19116735
Topological Polar Surface Area274 Ų
Heavy Atom Count58
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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