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Desmethylrocaglamide

CAT: 0926-WFA40878-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-WFA40878-02Size:10 mg
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CAS Number
146408-78-8
Smiles
CNC (=O) C1C (C2 (C (C1O) (C3=C (O2) C=C (C=C3OC) OC) O) C4=CC=C (C=C4) OC) C5=CC=CC=C5
Molecular Formula
C28H29NO7
Molecular Weight
491.5 g/mol
Controlled
No

Chemical Information

Desmethylrocaglamide

Desmethylrocaglamide has been reported in Aglaia odorata with data available.

CAS Number146408-78-8
PubChem CID9826915
IUPAC Name(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N-methyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Molecular FormulaC28H29NO7
Molecular Weight491.5
XLogP2.6
Topological Polar Surface Area106
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count36
Formal Charge0
Complexity782
SMILES
CNC(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C28H29NO7/c1-29-26(31)22-23(16-8-6-5-7-9-16)28(17-10-12-18(33-2)13-11-17)27(32,25(22)30)24-20(35-4)14-19(34-3)15-21(24)36-28/h5-15,22-23,25,30,32H,1-4H3,(H,29,31)/t22-,23-,25-,27+,28+/m1/s1
InChIKey
UUOCVXYUMKAOKK-GWNOIRNCSA-N
Chemical Structure
2D Structure
2D structure of Desmethylrocaglamide
CAS: 146408-78-8
CID: 9826915
Formula: C28H29NO7
MW: 491.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight491.5
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass491.19440226
Monoisotopic Mass491.19440226
Topological Polar Surface Area106 Ų
Heavy Atom Count36
Formal Charge0
Complexity782
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5762232Desmethylrocaglamide

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