Question 1

What is the IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene?

Accepted Answer

The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene (CID 158381344) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene.

Question 2

What is the SMILES notation for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene?

Accepted Answer

The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.

Question 3

What is the InChIKey of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene?

Accepted Answer

The InChIKey is DMZWZRGYFUQGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O10.C27H32F2O10.2C25H30F2O8.C22H28F2O8.2C21H26F2O8.7C12H10I/c1-3-28(14-5-12-4-13(7-14)8-15(28)6-12)40-19(32)11-36-24(33)20-16-9-17-21(20)25(34)39-23(17)22(16)38-18(31)10-37-26(35)27(2,29)30;1-26(13-4-11-3-12(6-13)7-14(26)5-11)39-18(31)10-35-23(32)19-15-8-16-20(19)24(33)38-22(16)21(15)37-17(30)9-36-25(34)27(2,28)29;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-22(30)18-15-8-14-17(18)21(29)34-20(14)19(15)33-16(28)9-32-23(31)25(2,26)27;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24;1-20(6-4-3-5-7-20)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)21(2,22)23;1-3-21(6-4-5-7-21)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)20(2,22)23;7*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h12-17,20-23H,3-11H2,1-2H3;11-16,19-22H,3-10H2,1-2H3;2*10-15,17-20H,3-9H2,1-2H3;11-12,14-17H,3-10H2,1-2H3;2*10-11,13-16H,3-9H2,1-2H3;7*1-10H/q;;;;;;;7*-1.

Question 4

What are the key properties of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene?

Accepted Answer

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene has a molecular weight of 5431.23 g/mol, XLogP of 15.73, 63 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene is sourced from PubChem (CID 158381344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene
PubChem CID	158381344
Molecular Formula	C253H276F14I7O60-7
Molecular Weight	5431.23 g/mol
Exact Mass	5428.17
IUPAC Name	[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;phenyliodanuidylbenzene
SMILES	CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChI	InChI=1S/C28H34F2O10.C27H32F2O10.2C25H30F2O8.C22H28F2O8.2C21H26F2O8.7C12H10I/c1-3-28(14-5-12-4-13(7-14)8-15(28)6-12)40-19(32)11-36-24(33)20-16-9-17-21(20)25(34)39-23(17)22(16)38-18(31)10-37-26(35)27(2,29)30;1-26(13-4-11-3-12(6-13)7-14(26)5-11)39-18(31)10-35-23(32)19-15-8-16-20(19)24(33)38-22(16)21(15)37-17(30)9-36-25(34)27(2,28)29;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-22(30)18-15-8-14-17(18)21(29)34-20(14)19(15)33-16(28)9-32-23(31)25(2,26)27;1-24(12-4-10-3-11(6-12)7-13(24)5-10)35-16(28)9-32-21(29)17-14-8-15-18(17)22(30)33-19(15)20(14)34-23(31)25(2,26)27;1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24;1-20(6-4-3-5-7-20)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)21(2,22)23;1-3-21(6-4-5-7-21)31-12(24)9-28-17(25)13-10-8-11-14(13)18(26)29-15(11)16(10)30-19(27)20(2,22)23;71-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h12-17,20-23H,3-11H2,1-2H3;11-16,19-22H,3-10H2,1-2H3;210-15,17-20H,3-9H2,1-2H3;11-12,14-17H,3-10H2,1-2H3;210-11,13-16H,3-9H2,1-2H3;71-10H/q;;;;;;;7*-1
InChIKey	DMZWZRGYFUQGPW-UHFFFAOYSA-N
XLogP	15.73
TPSA	789.00 Å²
H-Bond Donors
H-Bond Acceptors	60
Rotatable Bonds	63
Heavy Atoms	334
Complexity	—

Rule	Value
MW ≤ 500	5431.23
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	60

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions