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N-Acetyldopamine dimer-1

CAT: 0931-TN7737-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7737-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
315188-82-0
Target
Others
Related Pathways
Others
Bioactivity
N-Acetyldopamine dimer-1, a 2- (3',4'-dihydroxyphenyl) -1,4-benzodioxane derivative, is optically active and can be isolated from the crude agent "Zentai, " the cast-off shell of the cicada of Cryptotympana sp. (Cicadidae) [1].
Smiles
N(C(C)=O)[C@@H]1[C@H](OC=2C(O1)=CC=C(CCNC(C)=O)C2)C3=CC(O)=C(O)C=C3
Molecular Formula
C20H22N2O6
Molecular Weight
386.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Trans-2-(3',4'-Dihydroxy-Phenyl)-3-Acetylamino-7-(N-Acetyl-2''-Aminoethyl)-1,4-Benzodioxane
CAS Number315188-82-0
PubChem CID10643865
IUPAC NameN-[2-[(2S,3R)-2-acetamido-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
Molecular FormulaC20H22N2O6
Molecular Weight386.4
XLogP1.5
Topological Polar Surface Area117
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity559
SMILES
CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)NC(=O)C
InChI
InChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)27-19(20(28-17)22-12(2)24)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1
InChIKey
MXCCEJSRHCXZMV-UXHICEINSA-N
Chemical Structure
2D Structure
2D structure of Trans-2-(3',4'-Dihydroxy-Phenyl)-3-Acetylamino-7-(N-Acetyl-2''-Aminoethyl)-1,4-Benzodioxane
CAS: 315188-82-0
CID: 10643865
Formula: C20H22N2O6
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP31.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass386.14778643
Monoisotopic Mass386.14778643
Topological Polar Surface Area117 Ų
Heavy Atom Count28
Formal Charge0
Complexity559
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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