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AF-013

CAT: 0931-T69384-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T69384-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
35225-13-9
Target
Others
Related Pathways
Others
Bioactivity
AF-013 is a rifamycin derivative -- specifically an O-n-octyloxime of 3-formylrifamycin SV -- which acts as an inhibitor of nucleic acid polymerases.
Smiles
OC1=C2C3=C4OC(C)(C3=O)OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)NC(C(O)=C2C(O)=C4C)=C1C=NOCCCCCCCC
Molecular Formula
C46H64N2O13
Molecular Weight
853.01
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AF 013

O-n-octyloxime of 3-formylrifamycin SV; inhibitor of nucleic acid polymerases

CAS Number35225-13-9
PubChem CID135438051
IUPAC Name[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-octoxyiminomethyl]-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 FormulaC46H64N2O13
Molecular Weight853.0
XLogP8.4
Topological Polar Surface Area223
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Heavy Atom Count61
Formal Charge0
Complexity1590
SMILES
CCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H64N2O13/c1-11-12-13-14-15-16-21-59-47-23-31-36-41(54)34-33(40(31)53)35-43(29(7)39(34)52)61-46(9,44(35)55)58-22-20-32(57-10)26(4)42(60-30(8)49)28(6)38(51)27(5)37(50)24(2)18-17-19-25(3)45(56)48-36/h17-20,22-24,26-28,32,37-38,42,50-54H,11-16,21H2,1-10H3,(H,48,56)/b18-17+,22-20+,25-19-,47-23+/t24-,26+,27+,28+,32-,37-,38+,42+,46-/m0/s1
InChIKey
DTEDDHSJILGOKQ-POAHWZAMSA-N
Chemical Structure
2D Structure
2D structure of AF 013
CAS: 35225-13-9
CID: 135438051
Formula: C46H64N2O13
MW: 853.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight853.0
XLogP38.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count14
Rotatable Bond Count12
Exact Mass852.44084010
Monoisotopic Mass852.44084010
Topological Polar Surface Area223 Ų
Heavy Atom Count61
Formal Charge0
Complexity1590
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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