4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine

C46H49NO4S — CID 168851554

About 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine

4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine (PubChem CID 168851554) has the molecular formula C46H49NO4S and a molecular weight of 711.97 g/mol. Its IUPAC name is 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine.

Molecular Properties

• Compound Name: 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
• PubChem CID: 168851554
• Molecular Formula: C46H49NO4S
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.34
• IUPAC Name: 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
• SMILES: CCCCC1(CCC)c2ccccc2-c2c1c1c(c3cc(SC)c(N4CCOCC4)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
• InChI: InChI=1S/C46H49NO4S/c1-6-8-23-45(22-7-2)39-12-10-9-11-35(39)42-37-29-40(47-25-27-50-28-26-47)41(52-5)30-38(37)44-36(43(42)45)21-24-46(51-44,31-13-17-33(48-3)18-14-31)32-15-19-34(49-4)20-16-32/h9-21,24,29-30H,6-8,22-23,25-28H2,1-5H3
• InChIKey: GCSLXVJCLSJTPD-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 40.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

The IUPAC name of 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine (CID 168851554) is 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine.

What is the SMILES notation for 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

The canonical SMILES for 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine is CCCCC1(CCC)c2ccccc2-c2c1c1c(c3cc(SC)c(N4CCOCC4)cc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.

What is the InChIKey of 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

The InChIKey is GCSLXVJCLSJTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49NO4S/c1-6-8-23-45(22-7-2)39-12-10-9-11-35(39)42-37-29-40(47-25-27-50-28-26-47)41(52-5)30-38(37)44-36(43(42)45)21-24-46(51-44,31-13-17-33(48-3)18-14-31)32-15-19-34(49-4)20-16-32/h9-21,24,29-30H,6-8,22-23,25-28H2,1-5H3.

What are the key properties of 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine?

4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine has a molecular weight of 711.97 g/mol, XLogP of 11.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine is sourced from PubChem (CID 168851554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).