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Coronalolide methyl ester

CAT: 0013-GTR19181801Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19181801Size:5 mg
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Description
Coronalolide methyl ester exhibits potent inhibition of HIV-1 reverse transcriptase. Both this compound and coronalolide demonstrate broad-spectrum cytotoxicity against various human cancer cell lines in vitro, positioning them as candidates for antiviral and oncology research.
CAS Number
268214-50-2
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
[H][C@@]12C[C@]3 ([H]) [C@@]4 (C[C@]4 (CCC (=O) OC) [C@]1 ([H]) C (=C) C (=O) O2) CC[C@]1 (C) [C@] ([H]) (CC[C@@]31C) [C@H] (C) CC\C=C (/C) C=O
Molecular Formula
C31H44O5
Molecular Weight
496.688
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Coronalolide methyl ester

methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0¹,³.0⁴,⁸.0¹¹,¹⁵]heptadecan-3-yl]propanoate has been reported in Gardenia sootepensis, Gardenia coronaria, and Gardenia tubifera with data available.

CAS Number268214-50-2
PubChem CID5468948
IUPAC Namemethyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
Molecular FormulaC31H44O5
Molecular Weight496.7
XLogP6.9
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity1010
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
InChIKey
FPFAZZFTBDKRJL-PXERRMOCSA-N
Chemical Structure
2D Structure
2D structure of Coronalolide methyl ester
CAS: 268214-50-2
CID: 5468948
Formula: C31H44O5
MW: 496.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.7
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass496.31887450
Monoisotopic Mass496.31887450
Topological Polar Surface Area69.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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