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Rifampicin Impurity 23

CAT: 1299-RM-R027023-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R027023-01Size:10 mg
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CAS Number
13292-53-0
Synonyms
Rifampicin Impurity 23
Molecular Formula
C44H52N4O13
Molecular Weight
844.9
Target Alternative Name
Rifampicin
Product Name Synonym
Rifampicin Impurity 23

Chemical Information

3-(Isonicotinoylhydrazonomethyl) Rifamycin
CAS Number13292-53-0
PubChem CID137067063
IUPAC Name[(9Z,19Z,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Molecular FormulaC44H52N4O13
Molecular Weight844.9
XLogP4.7
Topological Polar Surface Area256
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Heavy Atom Count61
Formal Charge0
Complexity1700
SMILES
CC1/C=C\C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C\C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC(=O)C5=CC=NC=C5)\C
InChI
InChI=1S/C44H52N4O13/c1-20-11-10-12-21(2)42(56)47-33-28(19-46-48-43(57)27-13-16-45-17-14-27)37(53)30-31(38(33)54)36(52)25(6)40-32(30)41(55)44(8,61-40)59-18-15-29(58-9)22(3)39(60-26(7)49)24(5)35(51)23(4)34(20)50/h10-20,22-24,29,34-35,39,50-54H,1-9H3,(H,47,56)(H,48,57)/b11-10-,18-15-,21-12-,46-19+
InChIKey
CKQBSBZAUBPDQB-NDEAKHTRSA-N
Chemical Structure
2D Structure
2D structure of 3-(Isonicotinoylhydrazonomethyl) Rifamycin
CAS: 13292-53-0
CID: 137067063
Formula: C44H52N4O13
MW: 844.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight844.9
XLogP34.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count6
Exact Mass844.35308773
Monoisotopic Mass844.35308773
Topological Polar Surface Area256 Ų
Heavy Atom Count61
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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