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Tataramide B

CAT: 0926-MHA65556-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-MHA65556-02Size:25 mg
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CAS Number
187655-56-7
MDL Number
MFCD29049481
Smiles
B (C1=C (C=CC=C1OC) N (C) C) (O) O
Molecular Formula
C36H36N2O8
Molecular Weight
624.70 g/mol
Controlled
No

Chemical Information

Tataramide B

Tataramide B has been reported in Capsicum annuum, Hyoscyamus niger, and other organisms with data available.

CAS Number187655-56-7
PubChem CID100916556
IUPAC Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-3-carboxamide
Molecular FormulaC36H36N2O8
Molecular Weight624.7
XLogP4.9
Topological Polar Surface Area147
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity994
SMILES
COC1=CC(=CC2=C1O[C@H]([C@H]2C(=O)NCCC3=CC=C(C=C3)O)C4=CC(=C(C=C4)O)OC)/C=C/C(=O)NCCC5=CC=C(C=C5)O
InChI
InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34-/m0/s1
InChIKey
DROXVBRNXCRUHP-WUVWWEHLSA-N
Chemical Structure
2D Structure
2D structure of Tataramide B
CAS: 187655-56-7
CID: 100916556
Formula: C36H36N2O8
MW: 624.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.7
XLogP34.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass624.24716611
Monoisotopic Mass624.24716611
Topological Polar Surface Area147 Ų
Heavy Atom Count46
Formal Charge0
Complexity994
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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