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Oligomycin E

CAT: 0013-GTR19191433Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19191433Size:1 mg
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Description
Oligomycin E is a minor Streptomyces-derived component of the oligomycin complex. While its antifungal activity is modest, it shows antibacterial action against Gram-positive bacteria and potent in vitro antitumor activity, notably against HeLa cells with an IC50 of 14 ng/ml.
CAS Number
110231-34-0
Field of Research
Infectious Disease & Virology
Smiles
CC[C@@H]1CC[C@@H]2O[C@@]3 (O[C@@H] (C[C@@H] (C) O) [C@@H] (C) CC3=O) [C@] (C) (O) [C@H] (OC (=O) \C=C\[C@H] (C) [C@@H] (O) [C@H] (C) C (=O) [C@H] (C) [C@@H] (O) [C@H] (C) C (=O) [C@] (C) (O) [C@@H] (O) [C@H] (C) C\C=C\C=C\1) [C@@H]2C
Molecular Formula
C45H72O13
Molecular Weight
821.058
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Oligomycin E

isolated from Streptomyces sp. MCI-2225; structure given in first source

CAS Number110231-34-0
PubChem CID76960166
IUPAC Name(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28R,29R)-22-ethyl-7,11,14,15,28-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
Molecular FormulaC45H72O13
Molecular Weight821.0
XLogP4.9
Topological Polar Surface Area217
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Heavy Atom Count58
Formal Charge0
Complexity1520
SMILES
CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)(C)O)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI
InChI=1S/C45H72O13/c1-12-32-17-15-13-14-16-25(3)40(52)43(10,54)41(53)31(9)39(51)30(8)38(50)29(7)37(49)24(2)18-21-36(48)56-42-28(6)33(20-19-32)57-45(44(42,11)55)35(47)22-26(4)34(58-45)23-27(5)46/h13-15,17-18,21,24-34,37,39-40,42,46,49,51-52,54-55H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,37+,39+,40-,42+,43+,44+,45-/m0/s1
InChIKey
UWEZMQMMPORRMH-BOCHHXLBSA-N
Chemical Structure
2D Structure
2D structure of Oligomycin E
CAS: 110231-34-0
CID: 76960166
Formula: C45H72O13
MW: 821.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight821.0
XLogP34.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count3
Exact Mass820.49729235
Monoisotopic Mass820.49729235
Topological Polar Surface Area217 Ų
Heavy Atom Count58
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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