2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate

C51H47NO7 — CID 66875719

About 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate

2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 66875719) has the molecular formula C51H47NO7 and a molecular weight of 785.94 g/mol. Its IUPAC name is 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate
• PubChem CID: 66875719
• Molecular Formula: C51H47NO7
• Molecular Weight: 785.94 g/mol
• Exact Mass: 785.34
• IUPAC Name: 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCNC(=O)CCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1
• InChI: InChI=1S/C51H47NO7/c1-32(2)49(54)58-28-26-52-45(53)24-27-57-37-20-18-36(19-21-37)51(35-15-11-8-12-16-35)25-23-39-47-46(40-30-43(55-5)44(56-6)31-41(40)48(39)59-51)38-22-17-34(29-42(38)50(47,3)4)33-13-9-7-10-14-33/h7-23,25,29-31H,1,24,26-28H2,2-6H3,(H,52,53)
• InChIKey: OXGSKYPSEZKQAQ-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.94
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate (CID 66875719) is 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)CCOc1ccc(C2(c3ccccc3)C=Cc3c4c(c5cc(OC)c(OC)cc5c3O2)-c2ccc(-c3ccccc3)cc2C4(C)C)cc1.

What is the InChIKey of 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate?

The InChIKey is OXGSKYPSEZKQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47NO7/c1-32(2)49(54)58-28-26-52-45(53)24-27-57-37-20-18-36(19-21-37)51(35-15-11-8-12-16-35)25-23-39-47-46(40-30-43(55-5)44(56-6)31-41(40)48(39)59-51)38-22-17-34(29-42(38)50(47,3)4)33-13-9-7-10-14-33/h7-23,25,29-31H,1,24,26-28H2,2-6H3,(H,52,53).

What are the key properties of 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate?

2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 785.94 g/mol, XLogP of 10.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(10,11-dimethoxy-21,21-dimethyl-5,18-diphenyl-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-5-yl)phenoxy]propanoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 66875719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).