2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate

C62H60N2O8 — CID 89206484

About 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 89206484) has the molecular formula C62H60N2O8 and a molecular weight of 961.17 g/mol. Its IUPAC name is 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 89206484
• Molecular Formula: C62H60N2O8
• Molecular Weight: 961.17 g/mol
• Exact Mass: 960.43
• IUPAC Name: 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)OCC1CCCN(c2cc3c4c(c5c(c3cc2OC)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C5)C(C)(C)c2cc(-c3ccc(-c5ccccc5)cc3)ccc2-4)C1
• InChI: InChI=1S/C62H60N2O8/c1-39(2)59(65)70-33-31-63-60(66)71-38-40-12-11-32-64(37-40)54-35-51-52(36-55(54)69-7)58-50(29-30-62(72-58,45-20-24-47(67-5)25-21-45)46-22-26-48(68-6)27-23-46)57-56(51)49-28-19-44(34-53(49)61(57,3)4)43-17-15-42(16-18-43)41-13-9-8-10-14-41/h8-10,13-30,34-36,40H,1,11-12,31-33,37-38H2,2-7H3,(H,63,66)
• InChIKey: AISPSLLXDZBNBD-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.17
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 89206484) is 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCC1CCCN(c2cc3c4c(c5c(c3cc2OC)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C5)C(C)(C)c2cc(-c3ccc(-c5ccccc5)cc3)ccc2-4)C1.

What is the InChIKey of 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is AISPSLLXDZBNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60N2O8/c1-39(2)59(65)70-33-31-63-60(66)71-38-40-12-11-32-64(37-40)54-35-51-52(36-55(54)69-7)58-50(29-30-62(72-58,45-20-24-47(67-5)25-21-45)46-22-26-48(68-6)27-23-46)57-56(51)49-28-19-44(34-53(49)61(57,3)4)43-17-15-42(16-18-43)41-13-9-8-10-14-41/h8-10,13-30,34-36,40H,1,11-12,31-33,37-38H2,2-7H3,(H,63,66).

What are the key properties of 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate?

2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 961.17 g/mol, XLogP of 12.92, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-18-(4-phenylphenyl)-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]piperidin-3-yl]methoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89206484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).