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12-Oxocalanolide A

CAT: 0804-HY-N1034Size: 1 EachDry Ice: NoHazardous: No
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Description
12-Oxocalanolide A (compound 6) is a potent inhibitor of reverse transcriptase from human immunodeficiency virus type 1 (HIV-1) with an IC50 and EC50 of 2.8 and 12 μM, respectively. 12-Oxocalanolide A is the analogue of Calanolide[1].
CAS Number
161753-49-7
Product Name Alternative
(±) -12-Oxocalanolide A
UNSPSC
12352005
Target
HIV
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/12-oxocalanolide-a.html
Solubility
10 mM in DMSO
Smiles
O=C1C=C(CCC)C2=C3C(C=CC(C)(C)O3)=C4C(C([C@H](C)[C@@H](C)O4)=O)=C2O1
Molecular Formula
C22H24O5
Molecular Weight
368.42
References & Citations
[1]Zembower DE, et al. Structural analogues of the calanolide anti-HIV agents. Modification of the trans-10,11-dimethyldihydropyran-12-ol ring (ring C) . J Med Chem. 1997;40 (6) :1005-1017.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
HIV-1

Chemical Information

(+)-12-Oxocalanolide A
CAS Number161753-49-7
PubChem CID463613
IUPAC Name(16R,17R)-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
Molecular FormulaC22H24O5
Molecular Weight368.4
XLogP4.2
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity705
SMILES
CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@@H]([C@H](O4)C)C
InChI
InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12H,6-7H2,1-5H3/t11-,12-/m1/s1
InChIKey
HQVBDUZROQMWRN-VXGBXAGGSA-N
Chemical Structure
2D Structure
2D structure of (+)-12-Oxocalanolide A
CAS: 161753-49-7
CID: 463613
Formula: C22H24O5
MW: 368.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.4
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass368.16237386
Monoisotopic Mass368.16237386
Topological Polar Surface Area61.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity705
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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