Rubradirin B

CAT: 0931-T26163-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T26163-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

68833-11-4

Target

Others, Antibacterial, Antibiotic

Related Pathways

Microbiology/Virology, Others

Bioactivity

Rubradirin B has an antibacterial activity similar to rubradirin, but the antibiotic is less active.

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Rubradirin B

Rubradirin B is a hydroxycoumarin.

CAS Number	68833-11-4
PubChem CID	139589133
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 Formula	C40H33N3O15
Molecular Weight	795.7
XLogP	4.4
Topological Polar Surface Area	274
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Heavy Atom Count	58
Formal Charge	0
Complexity	1910

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

CAS: 68833-11-4

CID: 139589133

Formula: C40H33N3O15

MW: 795.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	795.7
XLogP3	4.4
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	6
Exact Mass	795.19116735
Monoisotopic Mass	795.19116735
Topological Polar Surface Area	274 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1910
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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GTR19224454-01	Rubradirin
HY-123716	Rubradirin B
HY-180463	Rubradirin aglycone

Rubradirin B

Chemical Information

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