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Rifabutin EP Impurity C

CAT: 1299-RM-R090703-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R090703-01Size:10 mg
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CAS Number
2241829-23-0
Synonyms
21,31-didehydrorifabutin
Molecular Formula
C46H60N4O11
Molecular Weight
844.99
Target Alternative Name
Rifabutin
Product Name Synonym
21,31-didehydrorifabutin,

Chemical Information

21,31-Didehydrorifabutin
CAS Number2241829-23-0
PubChem CID138394031
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16S,17R,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,22-hexamethyl-18-methylidene-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 FormulaC46H60N4O11
Molecular Weight845.0
XLogP5.2
Topological Polar Surface Area209
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Heavy Atom Count61
Formal Charge0
Complexity1930
SMILES
C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C5=NC6(CCN(CC6)CC(C)C)N=C5C(=C4O)NC(=O)/C(=C\C=C\C(=C)[C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)O)/C)O)C)C)OC
InChI
InChI=1S/C46H60N4O11/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/h12-15,20,22,25-27,30,37-38,41,52-55H,3,16-19,21H2,1-2,4-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t25-,26-,27-,30+,37+,38-,41-,45+/m1/s1
InChIKey
ZSCGLWDRPXJXJF-BJGNELAZSA-N
Chemical Structure
2D Structure
2D structure of 21,31-Didehydrorifabutin
CAS: 2241829-23-0
CID: 138394031
Formula: C46H60N4O11
MW: 845.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight845.0
XLogP35.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count5
Exact Mass844.42585874
Monoisotopic Mass844.42585874
Topological Polar Surface Area209 Ų
Heavy Atom Count61
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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