Ironomycin

CAT: 0013-GTR19274055-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19274055-01Size:10 mg

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Description

Ironomycin is a derivative of Salinomycin. It exhibits selective inhibitory activity against mantle cell lymphoma (MCL) cells. Ironomycin halts the cell cycle and induces apoptosis and ferroptosis. It also causes DNA double-strand breaks and activates the unfolded protein response (UPR), specifically accumulating the IRE1α signaling pathway. Combined use of Ironomycin and Ibrutinib shows a synergistic effect. Ironomycin is useful for MCL research.

CAS Number

1884647-72-6

Smiles

N (CC#C) [C@H]1[C@]2 (O[C@@]3 (O[C@] ([C@H] (C ([C@H] ([C@H] ([C@H] (C) [C@@]4 (O[C@@] ([C@H] (C (O) =O) CC) (CC[C@@H]4C) [H]) [H]) O) C) =O) CC) ([C@@H] (C) C[C@H]3C) [H]) C=C1) O[C@@] (C) (CC2) [C@@]5 (O[C@@H] (C) [C@] (CC) (O) CC5) [H]

Molecular Formula

C45H73NO10

Molecular Weight

788.08

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Ironomycin

CAS Number	1884647-72-6
PubChem CID	155520759
IUPAC Name	(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-(prop-2-ynylamino)-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
Molecular Formula	C45H73NO10
Molecular Weight	788.1
XLogP	3.8
Topological Polar Surface Area	153
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Heavy Atom Count	56
Formal Charge	0
Complexity	1460

SMILES

CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H]([C@]3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)NCC#C)C)C)O)C)C(=O)O

InChI

InChI=1S/C45H73NO10/c1-12-24-46-35-18-21-44(56-45(35)23-22-42(11,55-45)36-19-20-43(51,15-4)31(10)52-36)28(7)25-27(6)40(54-44)33(14-3)38(48)29(8)37(47)30(9)39-26(5)16-17-34(53-39)32(13-2)41(49)50/h1,18,21,26-37,39-40,46-47,51H,13-17,19-20,22-25H2,2-11H3,(H,49,50)/t26-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+,37+,39+,40-,42-,43+,44-,45-/m0/s1

InChIKey

CPVCFIJOMZZLDG-LIAGKXCRSA-N

Chemical Structure

2D Structure

CAS: 1884647-72-6

CID: 155520759

Formula: C45H73NO10

MW: 788.1

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	788.1
XLogP3	3.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	787.52344753
Monoisotopic Mass	787.52344753
Topological Polar Surface Area	153 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1460
Isotope Atom Count	0
Defined Atom Stereocenter Count	18
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
GTR19190082-01	Iromycin A

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HY-150280-01	Ironomycin

Ironomycin

Chemical Information

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