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Rifabutin EP Impurity D

CAT: 1299-RM-R090704-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R090704-01Size:10 mg
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CAS Number
62041-01-4
Synonyms
3-amino-4-imidorifamycin S
Molecular Formula
C37H47N3O11
Molecular Weight
709.78
Target Alternative Name
Rifabutin
Product Name Synonym
3-amino-4-imidorifamycin S

Chemical Information

3-Amino-4-deoxo-4-iminorifamycin S
CAS Number62041-01-4
PubChem CID9575738
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26,27-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24,26-octaen-13-yl] acetate
Molecular FormulaC37H47N3O11
Molecular Weight709.8
XLogP3.2
Topological Polar Surface Area230
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count51
Formal Charge0
Complexity1550
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C(C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(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)C)O)N)N)/C
InChI
InChI=1S/C37H47N3O11/c1-15-11-10-12-16(2)36(47)40-28-27(39)26(38)23-24(32(28)45)31(44)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)41)19(5)30(43)18(4)29(15)42/h10-15,17-19,22,29-30,33,42-44H,38-39H2,1-9H3/b11-10+,14-13+,16-12-,40-28?/t15-,17+,18+,19+,22-,29-,30+,33+,37-/m0/s1
InChIKey
QBRFPWPICDILII-WVKYYCEASA-N
Chemical Structure
2D Structure
2D structure of 3-Amino-4-deoxo-4-iminorifamycin S
CAS: 62041-01-4
CID: 9575738
Formula: C37H47N3O11
MW: 709.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight709.8
XLogP33.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass709.32105932
Monoisotopic Mass709.32105932
Topological Polar Surface Area230 Ų
Heavy Atom Count51
Formal Charge0
Complexity1550
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

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