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Dmb-rifampicin

CAT: 0931-T70961-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T70961-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
13292-47-2
Target
Others
Related Pathways
Others
Bioactivity
Dmb-rifampicin is an inhibitor of nucleic acid polymerases.
Smiles
OC1=C2C3=C4O[C@@](C)(C3=O)O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C/C=C(\C)/C(=O)NC(C(O)=C2C(O)=C4C)=C1C=NN5C(C)CN(CC6=CC=CC=C6)CC5C
Molecular Formula
C51H66N4O12
Molecular Weight
927.09
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-(((2,6-Dimethyl-4-(phenylmethyl)-1-piperazinyl)imino)methyl)rifamycin

inhibitor of nucleic acid polymerases; RN given refers to cpd without isomeric designation

CAS Number13292-47-2
PubChem CID135469253
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzyl-2,6-dimethylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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 FormulaC51H66N4O12
Molecular Weight927.1
XLogP7.3
Topological Polar Surface Area220
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Heavy Atom Count67
Formal Charge0
Complexity1830
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)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)O)/C=N/N5C(CN(CC5C)CC6=CC=CC=C6)C)/C
InChI
InChI=1S/C51H66N4O12/c1-26-16-15-17-27(2)50(63)53-41-36(22-52-55-28(3)23-54(24-29(55)4)25-35-18-13-12-14-19-35)45(60)38-39(46(41)61)44(59)33(8)48-40(38)49(62)51(10,67-48)65-21-20-37(64-11)30(5)47(66-34(9)56)32(7)43(58)31(6)42(26)57/h12-22,26,28-32,37,42-43,47,57-61H,23-25H2,1-11H3,(H,53,63)/b16-15+,21-20+,27-17-,52-22+/t26-,28?,29?,30+,31+,32+,37-,42-,43+,47+,51-/m0/s1
InChIKey
VBPKXILIWJWJAB-DEWHWMQSSA-N
Chemical Structure
2D Structure
2D structure of 3-(((2,6-Dimethyl-4-(phenylmethyl)-1-piperazinyl)imino)methyl)rifamycin
CAS: 13292-47-2
CID: 135469253
Formula: C51H66N4O12
MW: 927.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight927.1
XLogP37.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count15
Rotatable Bond Count7
Exact Mass926.46772355
Monoisotopic Mass926.46772355
Topological Polar Surface Area220 Ų
Heavy Atom Count67
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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