7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

C66H64N4O8 — CID 160598726

About 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one

7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (PubChem CID 160598726) has the molecular formula C66H64N4O8 and a molecular weight of 1041.26 g/mol. Its IUPAC name is 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.

Molecular Properties

• Compound Name: 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
• PubChem CID: 160598726
• Molecular Formula: C66H64N4O8
• Molecular Weight: 1041.26 g/mol
• Exact Mass: 1040.47
• IUPAC Name: 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one
• SMILES: Cc1ccc(-c2c3c4cc(O)c(O)cc4oc(=O)c3n3ccc4cc(C)c(C)cc4c23)cc1C.Cc1ccc(-c2c3c4cc(OCCN(C)C)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(C)c(C)cc4c23)cc1C
• InChI: InChI=1S/C37H41N3O4.C29H23NO4/c1-22-9-10-27(18-23(22)2)33-34-29-20-31(42-15-13-38(5)6)32(43-16-14-39(7)8)21-30(29)44-37(41)36(34)40-12-11-26-17-24(3)25(4)19-28(26)35(33)40;1-14-5-6-19(10-15(14)2)25-26-21-12-22(31)23(32)13-24(21)34-29(33)28(26)30-8-7-18-9-16(3)17(4)11-20(18)27(25)30/h9-12,17-21H,13-16H2,1-8H3;5-13,31-32H,1-4H3
• InChIKey: RDZICULOZMBUEV-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 134.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.26
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?

The IUPAC name of 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one (CID 160598726) is 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one.

What is the SMILES notation for 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?

The canonical SMILES for 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is Cc1ccc(-c2c3c4cc(O)c(O)cc4oc(=O)c3n3ccc4cc(C)c(C)cc4c23)cc1C.Cc1ccc(-c2c3c4cc(OCCN(C)C)c(OCCN(C)C)cc4oc(=O)c3n3ccc4cc(C)c(C)cc4c23)cc1C.

What is the InChIKey of 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?

The InChIKey is RDZICULOZMBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4.C29H23NO4/c1-22-9-10-27(18-23(22)2)33-34-29-20-31(42-15-13-38(5)6)32(43-16-14-39(7)8)21-30(29)44-37(41)36(34)40-12-11-26-17-24(3)25(4)19-28(26)35(33)40;1-14-5-6-19(10-15(14)2)25-26-21-12-22(31)23(32)13-24(21)34-29(33)28(26)30-8-7-18-9-16(3)17(4)11-20(18)27(25)30/h9-12,17-21H,13-16H2,1-8H3;5-13,31-32H,1-4H3.

What are the key properties of 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one?

7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one has a molecular weight of 1041.26 g/mol, XLogP of 13.80, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-bis[2-(dimethylamino)ethoxy]-12-(3,4-dimethylphenyl)-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one;12-(3,4-dimethylphenyl)-7,8-dihydroxy-16,17-dimethyl-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14(19),15,17,20-nonaen-3-one is sourced from PubChem (CID 160598726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).