4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine

C40H37NO4 — CID 12994773

About 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine

4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine (PubChem CID 12994773) has the molecular formula C40H37NO4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine
• PubChem CID: 12994773
• Molecular Formula: C40H37NO4
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.27
• IUPAC Name: 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine
• SMILES: COc1ccc2c(c1)C(C)(C)c1c-2c2c(c3ccc(OC)cc13)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C2
• InChI: InChI=1S/C40H37NO4/c1-39(2)35-25-30(43-4)15-17-32(35)36-33-18-19-40(26-8-6-5-7-9-26,27-10-12-28(13-11-27)41-20-22-44-23-21-41)45-38(33)31-16-14-29(42-3)24-34(31)37(36)39/h5-19,24-25H,20-23H2,1-4H3
• InChIKey: HRUZYVOPQXPNNB-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine (CID 12994773) is 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine is COc1ccc2c(c1)C(C)(C)c1c-2c2c(c3ccc(OC)cc13)OC(c1ccccc1)(c1ccc(N3CCOCC3)cc1)C=C2.

What is the InChIKey of 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine?

The InChIKey is HRUZYVOPQXPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4/c1-39(2)35-25-30(43-4)15-17-32(35)36-33-18-19-40(26-8-6-5-7-9-26,27-10-12-28(13-11-27)41-20-22-44-23-21-41)45-38(33)31-16-14-29(42-3)24-34(31)37(36)39/h5-19,24-25H,20-23H2,1-4H3.

What are the key properties of 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine?

4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine has a molecular weight of 595.74 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine is sourced from PubChem (CID 12994773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).