12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one

C38H43ClF3N7O9 — CID 162567822

About 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one

12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one (PubChem CID 162567822) has the molecular formula C38H43ClF3N7O9 and a molecular weight of 834.25 g/mol. Its IUPAC name is 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one.

Molecular Properties

• Compound Name: 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one
• PubChem CID: 162567822
• Molecular Formula: C38H43ClF3N7O9
• Molecular Weight: 834.25 g/mol
• Exact Mass: 833.28
• IUPAC Name: 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one
• SMILES: COC1OC(C)=C(CN2Cc3ccc(c(Cl)c3)OCCCN(Cc3oc(=O)oc3C)CC(C)(C)CNC(=O)c3ccc(cc3)Nc3nc(OCC(F)(F)F)nc2n3)O1
• InChI: InChI=1S/C38H43ClF3N7O9/c1-22-29(57-35(51)55-22)17-48-13-6-14-53-28-12-7-24(15-27(28)39)16-49(18-30-23(2)56-36(52-5)58-30)33-45-32(46-34(47-33)54-21-38(40,41)42)44-26-10-8-25(9-11-26)31(50)43-19-37(3,4)20-48/h7-12,15,36H,6,13-14,16-21H2,1-5H3,(H,43,50)(H,44,45,46,47)
• InChIKey: XPLKTICUYAJPFP-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 175.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.25
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one?

The IUPAC name of 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one (CID 162567822) is 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one.

What is the SMILES notation for 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one?

The canonical SMILES for 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one is COC1OC(C)=C(CN2Cc3ccc(c(Cl)c3)OCCCN(Cc3oc(=O)oc3C)CC(C)(C)CNC(=O)c3ccc(cc3)Nc3nc(OCC(F)(F)F)nc2n3)O1.

What is the InChIKey of 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one?

The InChIKey is XPLKTICUYAJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43ClF3N7O9/c1-22-29(57-35(51)55-22)17-48-13-6-14-53-28-12-7-24(15-27(28)39)16-49(18-30-23(2)56-36(52-5)58-30)33-45-32(46-34(47-33)54-21-38(40,41)42)44-26-10-8-25(9-11-26)31(50)43-19-37(3,4)20-48/h7-12,15,36H,6,13-14,16-21H2,1-5H3,(H,43,50)(H,44,45,46,47).

What are the key properties of 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one?

12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one has a molecular weight of 834.25 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-8-[(2-methoxy-5-methyl-1,3-dioxol-4-yl)methyl]-20,20-dimethyl-18-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,31-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-23-one is sourced from PubChem (CID 162567822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).