Bonducellpin D

Category	SARS-CoV
CAS	197781-85-4
Description	Bonducellpin D is a natural diterpenoid compound found in several plants.

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Synonyms	(3bS,3b1R,5aR,6S,6aR,10S,10aS,10bS)-6a,10-dihydroxy-7,7,10a-trimethyl-4-oxo-3b,3b1,5a,6,6a,7,8,9,10,10a,10b,11-dodecahydro-4H-phenanthro[3,2-b:10,1-b'c']difuran-6-yl acetate;(+)-Bonducellpin D
IUPAC Name	[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
Molecular Weight	404.45
Molecular Formula	C22H28O7
Canonical SMILES	CC(=O)OC1C2C3C(CC4=C(C3C(=O)O2)C=CO4)C5(C1(C(CCC5O)(C)C)O)C
InChI	InChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
InChIKey	WIKUZWCBCFNRHH-ZCQRYNMDSA-N
Boiling Point	518.5±50.0 °C at 760 mmHg
Melting Point	216-217°C
Flash Point	267.4±30.1 °C
Purity	>95%
Density	1.4±0.1 g/cm3
Solubility	In vitro: 10 mM in DMSO
Appearance	Powder
Storage	Powder: -20°C 3 years 4°C 2 years In solvent: -80°C 6 months -20°C 1 months
Complexity	749
Exact Mass	404.18350323
Index Of Refraction	1.598
PSA	106.20000
Target	SARS-CoV
Vapor Pressure	0.0±1.4 mmHg at 25°C
XLogP3-AA	1.9