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N-trans-caffeoyloctopamine

CAT: 0804-HY-N13478Size: 1 EachDry Ice: NoHazardous: No
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Description
N-trans-caffeoyloctopamine is a natural product[1].
CAS Number
1378868-10-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/n-trans-caffeoyloctopamine.html
Smiles
OC(C=C1/C=C/C(NCC(C2=CC=C(C=C2)O)O)=O)=C(C=C1)O
Molecular Formula
C17H17NO5
Molecular Weight
315.32
References & Citations
[1]Harvey A L. Natural products in drug discovery[J]. Drug discovery today, 2008, 13 (19-20) : 894-901.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

N-trans-caffeoyloctopamine

(2E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid is a member of catechols.

CAS Number1378868-10-0
PubChem CID101574518
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Molecular FormulaC17H17NO5
Molecular Weight315.32
XLogP1.5
Topological Polar Surface Area110
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count23
Formal Charge0
Complexity406
SMILES
C1=CC(=CC=C1C(CNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H17NO5/c19-13-5-3-12(4-6-13)16(22)10-18-17(23)8-2-11-1-7-14(20)15(21)9-11/h1-9,16,19-22H,10H2,(H,18,23)/b8-2+
InChIKey
WFSBMHVPEBWUPR-KRXBUXKQSA-N
Chemical Structure
2D Structure
2D structure of N-trans-caffeoyloctopamine
CAS: 1378868-10-0
CID: 101574518
Formula: C17H17NO5
MW: 315.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.32
XLogP31.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass315.11067264
Monoisotopic Mass315.11067264
Topological Polar Surface Area110 Ų
Heavy Atom Count23
Formal Charge0
Complexity406
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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