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Rifabutin (LM427)

CAT: 0957-S1741-10mM/1mLSize: 10 mM/1mLDry Ice: YesHazardous: No
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CAT#:0957-S1741-10mM/1mLSize:10 mM/1mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72559-06-9
Synonyms
LM427, Ansamycin
Target
Bacterial
Applications
Microbiology
Smiles
CC1C=CC=C (C (=O) N=C2C (=C3C (=C4C2=NC5 (N4) CCN (CC5) CC (C) C) C6=C (C (=C3O) C) OC (C6=O) (OC=CC (C (C (C (C (C (C1O) C) O) C) OC (=O) C) C) OC) C) O) C
Molecular Formula
C46H62N4O11
Additionnal Information
Rifabutin (LM427, Ansamycin) is a semisynthetic ansamycin antibiotic, used in the treatment of Mycobacterium avium intracellulare (MAI) and tuberculosis.
Storage Conditions
2 years -80 in solvent

Chemical Information

Rifabutina

See also: Rifabutin (annotation moved to); Ansamycin (annotation moved to) ... View More ...

CAS Number72559-06-9
PubChem CID135415564
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] acetate
Molecular FormulaC46H62N4O11
Molecular Weight847.0
XLogP5.6
Topological Polar Surface Area209
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count61
Formal Charge0
Complexity1880
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=NC6(CCN(CC6)CC(C)C)N=C25)O)/C
InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,52-55H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChIKey
AZFBLLCNOQPJGJ-VXTBVIBXSA-N
Chemical Structure
2D Structure
2D structure of Rifabutina
CAS: 72559-06-9
CID: 135415564
Formula: C46H62N4O11
MW: 847.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight847.0
XLogP35.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass846.44150881
Monoisotopic Mass846.44150881
Topological Polar Surface Area209 Ų
Heavy Atom Count61
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
C08023-100mgRifabutin (LM427)
B2126-5.1Rifabutin

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