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InteriotherinA

CAT: 0926-GHA70106-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-GHA70106-02Size:10 mg
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CAS Number
181701-06-4
MDL Number
MFCD21333384
Smiles
CC1CC2=CC3=C (C (=C2C4=C (C5=C (C=C4C (C1C) OC (=O) C6=CC=CC=C6) OCO5) OC) OC) OCO3
Molecular Formula
C29H28O8
Molecular Weight
504.5 g/mol
Controlled
No

Chemical Information

Interiotherin A

Interiotherin A is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a lignan, an aromatic ether, a benzoate ester, an oxacycle and an organic heteropentacyclic compound.

CAS Number181701-06-4
PubChem CID21125391
IUPAC Name[(11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] benzoate
Molecular FormulaC29H28O8
Molecular Weight504.5
XLogP6.1
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count37
Formal Charge0
Complexity801
SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
InChI
InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16-,24+/m0/s1
InChIKey
MBGKPRSARHEFAG-CCHLGUQTSA-N
Chemical Structure
2D Structure
2D structure of Interiotherin A
CAS: 181701-06-4
CID: 21125391
Formula: C29H28O8
MW: 504.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass504.17841785
Monoisotopic Mass504.17841785
Topological Polar Surface Area81.7 Ų
Heavy Atom Count37
Formal Charge0
Complexity801
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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