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Rifabutin EP Impurity B

CAT: 1596-AR-R01544-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01544-01Size:10 Units
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CAS Number
51756-80-0
Synonyms
3-Amino Rifamycin S; 3-Amino-1,4-dideoxy-1,4-dihydro-1,4-dioxorifamycin
Molecular Formula
C37H46N2O12
Molecular Weight
710.78
API Name
Rifabutin

Chemical Information

3-Aminorifamycin S

3-amino-rifamycin S is a keratan 6'-sulfate and an azamacrocycle.

CAS Number51756-80-0
PubChem CID12889622
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Molecular FormulaC37H46N2O12
Molecular Weight710.8
XLogP3.6
Topological Polar Surface Area221
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count51
Formal Charge0
Complexity1530
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)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)/C
InChI
InChI=1S/C37H46N2O12/c1-15-11-10-12-16(2)36(47)39-27-26(38)31(44)23-24(32(27)45)30(43)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)40)19(5)29(42)18(4)28(15)41/h10-15,17-19,22,28-29,33,41-43H,38H2,1-9H3,(H,39,47)/b11-10+,14-13+,16-12-/t15-,17+,18+,19+,22-,28-,29+,33+,37-/m0/s1
InChIKey
SMPJCQGFZSDIHE-GVDHMVJUSA-N
Chemical Structure
2D Structure
2D structure of 3-Aminorifamycin S
CAS: 51756-80-0
CID: 12889622
Formula: C37H46N2O12
MW: 710.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight710.8
XLogP33.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass710.30507491
Monoisotopic Mass710.30507491
Topological Polar Surface Area221 Ų
Heavy Atom Count51
Formal Charge0
Complexity1530
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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