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DMNPE-4 AM-caged-calcium

CAT: 0013-GTR19189272Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189272Size:5 mg
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Description
DMNPE-4 AM-caged-calcium
CAS Number
2253744-58-8
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
COc1cc (C (CN (CC (=O) OCOC (C) =O) CC (=O) OCOC (C) =O) OCCOCCN (CC (=O) OCOC (C) =O) CC (=O) OCOC (C) =O) c (cc1OC) N (=O) =O
Molecular Formula
C34H47N3O22
Molecular Weight
849.749
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DMNPE-4 AM-caged-calcium
CAS Number2253744-58-8
PubChem CID137919855
IUPAC Nameacetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-[2-[2-[2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-1-(4,5-dimethoxy-2-nitrophenyl)ethoxy]ethoxy]ethyl]amino]acetate
Molecular FormulaC34H47N3O22
Molecular Weight849.7
XLogP0.9
Topological Polar Surface Area300
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count36
Heavy Atom Count59
Formal Charge0
Complexity1320
SMILES
CC(=O)OCOC(=O)CN(CCOCCOC(CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C1=CC(=C(C=C1[N+](=O)[O-])OC)OC)CC(=O)OCOC(=O)C
InChI
InChI=1S/C34H47N3O22/c1-22(38)52-18-56-31(42)14-35(15-32(43)57-19-53-23(2)39)7-8-50-9-10-51-30(26-11-28(48-5)29(49-6)12-27(26)37(46)47)13-36(16-33(44)58-20-54-24(3)40)17-34(45)59-21-55-25(4)41/h11-12,30H,7-10,13-21H2,1-6H3
InChIKey
UUZFENOXYOBVDU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DMNPE-4 AM-caged-calcium
CAS: 2253744-58-8
CID: 137919855
Formula: C34H47N3O22
MW: 849.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight849.7
XLogP30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count24
Rotatable Bond Count36
Exact Mass849.26512014
Monoisotopic Mass849.26512014
Topological Polar Surface Area300 Ų
Heavy Atom Count59
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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