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Oligomycin A

CAT: 0127-BUP09168-02Size: 2 mgDry Ice: NoHazardous: No
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CAS Number
579-13-5
Synonyms
MCH 32
MDL Number
MFCD00065705
Purity
=98%
Smiles
[H][C@]12CC[C@@H](CC)\C=C\C=C\C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)\C=C\C(=O)O[C@]([H])([C@@H]1C)[C@H](C)[C@@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)O2

Chemical Information

Oligomycin A

Oligomycin A is an oligomycin with formula C45H74011. An inhibitor of mitochondrial F1FO ATP synthase that induces apoptosis in a variety of cell types and exhibits antifungal, antitumour, and nematicidal activities, but its clinical application has been limited by poor solubility in water and other biocompatible solvents. It has a role as a nematicide, an antineoplastic agent and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a pentol, a diketone and an antibiotic antifungal agent.

CAS Number579-13-5
PubChem CID52947716
IUPAC Name(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-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]-3,9,13-trione
Molecular FormulaC45H74O11
Molecular Weight791.1
XLogP7.1
Topological Polar Surface Area180
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Heavy Atom Count56
Formal Charge0
Complexity1390
SMILES
CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)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/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m0/s1
InChIKey
MNULEGDCPYONBU-AWJDAWNUSA-N
Chemical Structure
2D Structure
2D structure of Oligomycin A
CAS: 579-13-5
CID: 52947716
Formula: C45H74O11
MW: 791.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight791.1
XLogP37.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Exact Mass790.52311317
Monoisotopic Mass790.52311317
Topological Polar Surface Area180 Ų
Heavy Atom Count56
Formal Charge0
Complexity1390
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

Alternative Products

CatalogName
A5588-5Oligomycin A
HY-N6782-01Oligomycin

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