(+)-12-Oxocalanolide A

Nsc670365 · Aids051610 · Aids-051610 · 12-Oxocalanolide · 12-Oxocalanolide A · (+/-)-trans-Ketone · 151005-67-3 (Deleted) · (1)-12-Oxocalanolide a

https://huagongshe.com/en/chemical/463613

(+)-12-Oxocalanolide A molecular structure

Identifiers & Physical Properties

CAS No.	161753-49-7
Molecular formula	C22H24O5
Average molar mass	368.4 g/mol
Monoisotopic mass	368.16237387 g/mol
SMILES	CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)C3=O
InChIKey	HQVBDUZROQMWRN-VXGBXAGGSA-N
PubChem CID	463613
ChEMBL	CHEMBL269090
DTXSID	DTXSID70171519

Chemical & Physical Properties

XLogP	4.2
Topological polar surface area	61.8
Hydrogen bond donors	0
Hydrogen bond acceptors	5
Rotatable bonds	2
Heavy atoms	27
Formal charge	0
Complexity	705
Boiling point	546.7±50.0 °C(Predicted)
Density	1.176±0.06 g/cm3(Predicted)

Applications & Uses

Uses

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].