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DNA31

CAT: 0931-T11068-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T11068-02Size:25 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
845626-57-5
Target
DNA/RNA Synthesis, Others
Related Pathways
DNA Damage/DNA Repair, Cell Cycle/Checkpoint, Others
Bioactivity
DNA31 is a potent inhibitor of RNA polymerase.
Smiles
[H][C@]1(OC)\C=C/O[C@@]2(C)Oc3c(C2=O)c2c4nc5c(O)cc(cc5oc4c(NC(=O)\C(C)=C/C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(=O)c2c(O)c3C)N1CCC(N)CC1
Molecular Formula
C48H58N4O13
Molecular Weight
898.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 135938959
CAS Number845626-57-5
PubChem CID135938959
IUPAC Name[(7S,9Z,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-30-(4-aminopiperidin-1-yl)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Molecular FormulaC48H58N4O13
Molecular Weight899.0
XLogP1.8
Topological Polar Surface Area249
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count4
Heavy Atom Count65
Formal Charge0
Complexity2440
SMILES
C[C@H]1/C=C/C=C(/C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCC(CC7)N)O3)\C
InChI
InChI=1S/C48H58N4O13/c1-21-11-10-12-22(2)47(60)51-38-42(58)34-33(37-45(38)64-32-20-29(19-30(54)36(32)50-37)52-16-13-28(49)14-17-52)35-44(26(6)41(34)57)65-48(8,46(35)59)62-18-15-31(61-9)23(3)43(63-27(7)53)25(5)40(56)24(4)39(21)55/h10-12,15,18-21,23-25,28,31,39-40,43,55-57,59H,13-14,16-17,49H2,1-9H3,(H,51,60)/b11-10+,18-15-,22-12+/t21-,23+,24+,25+,31-,39-,40+,43+,48-/m0/s1
InChIKey
CSVODQIZSSFFGA-HXHYCRMMSA-N
Chemical Structure
2D Structure
2D structure of CID 135938959
CAS: 845626-57-5
CID: 135938959
Formula: C48H58N4O13
MW: 899.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight899.0
XLogP31.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count4
Exact Mass898.40003792
Monoisotopic Mass898.40003792
Topological Polar Surface Area249 Ų
Heavy Atom Count65
Formal Charge0
Complexity2440
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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