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4’-Demethyldeoxypodophyllotoxin

CAT: 1407-AB3448Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB3448Size:20 mg
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CAS Number
3590-93-0
Purity
98% (HPLC)
Molecular Formula
C21H20O7
Molecular Weight
384.38

Chemical Information

4'-Demethyldeoxypodophyllotoxin

4'-demethyldeoxypodophyllotoxin is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has a role as an antioxidant, an antineoplastic agent, an immunosuppressive agent and a plant metabolite. It is a lignan, a member of phenols, a gamma-lactone, a furonaphthodioxole and a member of methoxybenzenes.

CAS Number3590-93-0
PubChem CID160705
IUPAC Name(5R,5aR,8aR)-5-(4-hydroxy-3,5-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Molecular FormulaC21H20O7
Molecular Weight384.4
XLogP2.8
Topological Polar Surface Area83.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity583
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O
InChI
InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1
InChIKey
RFDMNXDDRXVJTM-RQUSPXKASA-N
Chemical Structure
2D Structure
2D structure of 4'-Demethyldeoxypodophyllotoxin
CAS: 3590-93-0
CID: 160705
Formula: C21H20O7
MW: 384.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.4
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass384.12090297
Monoisotopic Mass384.12090297
Topological Polar Surface Area83.5 Ų
Heavy Atom Count28
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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