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Diacetyl Agrochelin

CAT: 0804-HY-130996-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-130996-01Size:5 mg
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Description
Diacetyl Agrochelin is an acetyl derivative of Agrochelin, which is produced by the fermentation of a marine Agrobacterium sp. Diacetyl Agrochelin has cytotoxic activity in tumor cell lines[1].
CAS Number
247115-75-9
UNSPSC
12352005
Target
ADC Payload
Type
Natural Products
Related Pathways
Antibody-drug Conjugate/ADC Related
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/diacetyl-agrochelin.html
Solubility
10 mM in DMSO
Smiles
CCCCCC1=CC=CC(OC(C)=O)=C1C2=N[C@]([H])(CS2)[C@]3(N([C@@]([H])(CS3)[C@H](C(C)(C(O)=O)C)OC(C)=O)C)[H]
Molecular Formula
C27H38N2O6S2
Molecular Weight
550.73
References & Citations
Agrobacterium
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Diacetyl Agrochelin
CAS Number247115-75-9
PubChem CID10721388
IUPAC Name(3S)-3-acetyloxy-3-[(2S,4R)-2-[(4R)-2-(2-acetyloxy-6-pentylphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-3-methyl-1,3-thiazolidin-4-yl]-2,2-dimethylpropanoic acid
Molecular FormulaC27H38N2O6S2
Molecular Weight550.7
XLogP3
Topological Polar Surface Area156
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count37
Formal Charge0
Complexity866
SMILES
CCCCCC1=C(C(=CC=C1)OC(=O)C)C2=N[C@H](CS2)[C@H]3N([C@@H](CS3)[C@H](C(C)(C)C(=O)O)OC(=O)C)C
InChI
InChI=1S/C27H38N2O6S2/c1-7-8-9-11-18-12-10-13-21(34-16(2)30)22(18)24-28-19(14-36-24)25-29(6)20(15-37-25)23(35-17(3)31)27(4,5)26(32)33/h10,12-13,19-20,23,25H,7-9,11,14-15H2,1-6H3,(H,32,33)/t19-,20+,23-,25+/m1/s1
InChIKey
KPIMBUIUWUCKQR-VYVQKFEUSA-N
Chemical Structure
2D Structure
2D structure of Diacetyl Agrochelin
CAS: 247115-75-9
CID: 10721388
Formula: C27H38N2O6S2
MW: 550.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight550.7
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass550.21712928
Monoisotopic Mass550.21712928
Topological Polar Surface Area156 Ų
Heavy Atom Count37
Formal Charge0
Complexity866
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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