12-Oxocalanolide A

Category	Human immunodeficiency Virus (HIV)
CAS	161753-49-7
Description	12-Oxocalanolide A is a chromanone derivative that is isolated from Calophyllum polyanthum. 12-Oxocalanolide A is identified as a HIV-1 reverse transcriptase (RT) inhibitor and exhibits activity against a variety of viruses selected for resistance to other HIV-1 nonnucleoside RT inhibitors.

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Synonyms	(+)-12-Oxocalanolide A
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 Weight	368.429
Molecular Formula	C22H24O5
Canonical SMILES	CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)C(C(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
Boiling Point	546.7±50.0 °C at 760 mmHg
Flash Point	298.4±18.1 °C
Purity	≥98% (HPLC)
Density	1.2±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Yellow powder
Storage	Please store the product under the recommended conditions in the Certificate of Analysis.
Complexity	706
Exact Mass	368.162384
Index Of Refraction	1.550
PSA	65.74000
Target	HIV
Vapor Pressure	0.0±1.5 mmHg at 25°C
XLogP3-AA	4.2