4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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

C41H38ClNO5 — CID 168851830

About 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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 168851830) has the molecular formula C41H38ClNO5 and a molecular weight of 660.21 g/mol. Its IUPAC name is 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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: 168851830
• Molecular Formula: C41H38ClNO5
• Molecular Weight: 660.21 g/mol
• Exact Mass: 659.24
• IUPAC Name: 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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: COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(N6CCOCC6)c(OC)cc5c3O2)-c2ccc(Cl)cc2C4(C)C)cc1
• InChI: InChI=1S/C41H38ClNO5/c1-40(2)34-22-27(42)10-15-30(34)37-32-23-35(43-18-20-47-21-19-43)36(46-5)24-33(32)39-31(38(37)40)16-17-41(48-39,25-6-11-28(44-3)12-7-25)26-8-13-29(45-4)14-9-26/h6-17,22-24H,18-21H2,1-5H3
• InChIKey: YSQVYGQPGITPFU-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.21
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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 168851830) is 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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 COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(N6CCOCC6)c(OC)cc5c3O2)-c2ccc(Cl)cc2C4(C)C)cc1.

What is the InChIKey of 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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 YSQVYGQPGITPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClNO5/c1-40(2)34-22-27(42)10-15-30(34)37-32-23-35(43-18-20-47-21-19-43)36(46-5)24-33(32)39-31(38(37)40)16-17-41(48-39,25-6-11-28(44-3)12-7-25)26-8-13-29(45-4)14-9-26/h6-17,22-24H,18-21H2,1-5H3.

What are the key properties of 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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 660.21 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-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 168851830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).