4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine

C43H42ClNO5 — CID 171403321

About 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine

4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine (PubChem CID 171403321) has the molecular formula C43H42ClNO5 and a molecular weight of 688.26 g/mol. Its IUPAC name is 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine.

Molecular Properties

• Compound Name: 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
• PubChem CID: 171403321
• Molecular Formula: C43H42ClNO5
• Molecular Weight: 688.26 g/mol
• Exact Mass: 687.28
• IUPAC Name: 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
• SMILES: CCC1(CC)c2cc(Cl)ccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C43H42ClNO5/c1-6-42(7-2)36-24-29(44)12-17-32(36)39-34-25-37(45-20-22-49-23-21-45)38(48-5)26-35(34)41-33(40(39)42)18-19-43(50-41,27-8-13-30(46-3)14-9-27)28-10-15-31(47-4)16-11-28/h8-19,24-26H,6-7,20-23H2,1-5H3
• InChIKey: KGRLYTSXVORJLT-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.26
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?

The IUPAC name of 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine (CID 171403321) is 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine.

What is the SMILES notation for 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?

The canonical SMILES for 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine is CCC1(CC)c2cc(Cl)ccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.

What is the InChIKey of 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?

The InChIKey is KGRLYTSXVORJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClNO5/c1-6-42(7-2)36-24-29(44)12-17-32(36)39-34-25-37(45-20-22-49-23-21-45)38(48-5)26-35(34)41-33(40(39)42)18-19-43(50-41,27-8-13-30(46-3)14-9-27)28-10-15-31(47-4)16-11-28/h8-19,24-26H,6-7,20-23H2,1-5H3.

What are the key properties of 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?

4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine has a molecular weight of 688.26 g/mol, XLogP of 9.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine is sourced from PubChem (CID 171403321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).