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Rifampicin Quinone

CAT: 0572-TRC-R508040-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R508040-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13983-13-6
Synonyms
Rifamycin, 1,4-dideoxy-1,4-dihydro-3-[(E)-[(4-methyl-1-piperazinyl)imino]methyl]-1,4-dioxo-; 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,6,9,11(2H)-tetrone, 5,17,19,21-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-[N-(4-methyl-1-piperazinyl)formimidoyl]-, 21-acetate (8CI); 2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.; NSC 145633; Rifaldazinequinone; Rifampicin quinone; Rifampin quinone
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4C(=O)C(=C(\C=N\N5CCN(C)CC5)C(=O)c4c3C2=O)NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C
Molecular Formula
C43 H56 N4 O12
Molecular Weight
820.92
InChI
InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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
CAS Number13983-13-6
PubChem CID135488168
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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 FormulaC43H56N4O12
Molecular Weight820.9
XLogP4.3
Topological Polar Surface Area214
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Heavy Atom Count59
Formal Charge0
Complexity1780
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)/C=N/N5CCN(CC5)C)\C
InChI
InChI=1S/C43H56N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-51H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKey
IHHAOHNZEKYBLG-SBMPKVQQSA-N
Chemical Structure
2D Structure
2D structure of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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
CAS: 13983-13-6
CID: 135488168
Formula: C43H56N4O12
MW: 820.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight820.9
XLogP34.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count15
Rotatable Bond Count5
Exact Mass820.38947323
Monoisotopic Mass820.38947323
Topological Polar Surface Area214 Ų
Heavy Atom Count59
Formal Charge0
Complexity1780
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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