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Podophyllotoxin

CAT: 1489-P3240-02Size: 1 gDry Ice: NoHazardous: No
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CAS Number
518-28-5

Chemical Information

Podophyllotoxin

Podophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has a role as an antineoplastic agent, a keratolytic drug, a tubulin modulator, a microtubule-destabilising agent, an antimitotic and a plant metabolite. It is a lignan, an organic heterotetracyclic compound and a furonaphthodioxole.

CAS Number518-28-5
PubChem CID10607
IUPAC Name(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
Molecular FormulaC22H22O8
Molecular Weight414.4
XLogP2
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity629
SMILES
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
InChI
InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1
InChIKey
YJGVMLPVUAXIQN-XVVDYKMHSA-N
Chemical Structure
2D Structure
2D structure of Podophyllotoxin
CAS: 518-28-5
CID: 10607
Formula: C22H22O8
MW: 414.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.4
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass414.13146766
Monoisotopic Mass414.13146766
Topological Polar Surface Area92.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity629
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A3731-500Podophyllotoxin

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