Oligomycin A

CAT: 0127-BUP09168-01Size: 1 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 Number	579-13-5
PubChem CID	52947716
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 Formula	C45H74O11
Molecular Weight	791.1
XLogP	7.1
Topological Polar Surface Area	180
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Heavy Atom Count	56
Formal Charge	0
Complexity	1390

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

CAS: 579-13-5

CID: 52947716

Formula: C45H74O11

MW: 791.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	791.1
XLogP3	7.1
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	3
Exact Mass	790.52311317
Monoisotopic Mass	790.52311317
Topological Polar Surface Area	180 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1390
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
A5588-5	Oligomycin A
HY-N6782-01	Oligomycin

Oligomycin A

Chemical Information

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