4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

C135H90N4O12 — CID 165037791

About 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione

4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (PubChem CID 165037791) has the molecular formula C135H90N4O12 and a molecular weight of 1960.22 g/mol. Its IUPAC name is 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

Molecular Properties

• Compound Name: 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
• PubChem CID: 165037791
• Molecular Formula: C135H90N4O12
• Molecular Weight: 1960.22 g/mol
• Exact Mass: 1958.66
• IUPAC Name: 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione
• SMILES: CC1(C)c2ccccc2Oc2cc3c(=O)c4ccccc4n4c5ccccc5c(=O)c(c21)c34.CC1(C)c2ccccc2Oc2ccc3c(=O)c4cccc5c(=O)c6ccccc6n(c3c21)c54.CCC1(C)c2ccccc2Oc2ccc3c(c21)c(=O)c1cc(-c2c(C)cccc2C)cc2c(=O)c4ccccc4n3c21.O=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1O4
• InChI: InChI=1S/C39H23NO3.C38H29NO3.2C29H19NO3/c41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-5-38(4)27-14-7-9-16-30(27)42-31-18-17-29-33(34(31)38)37(41)26-20-23(32-21(2)11-10-12-22(32)3)19-25-35(26)39(29)28-15-8-6-13-24(28)36(25)40;1-29(2)19-11-5-8-14-22(19)33-23-15-18-26-24(25(23)29)28(32)17-10-4-7-13-21(17)30(26)20-12-6-3-9-16(20)27(18)31;1-29(2)20-11-4-6-13-22(20)33-23-15-14-19-26(24(23)29)30-21-12-5-3-8-16(21)27(31)17-9-7-10-18(25(17)30)28(19)32/h1-23H;6-20H,5H2,1-4H3;2*3-15H,1-2H3
• InChIKey: NQSMFYGXNGFSON-UHFFFAOYSA-N
• XLogP: 28.69
• TPSA: 191.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.22
LogP ≤ 5	28.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The IUPAC name of 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione (CID 165037791) is 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione.

What is the SMILES notation for 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The canonical SMILES for 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is CC1(C)c2ccccc2Oc2cc3c(=O)c4ccccc4n4c5ccccc5c(=O)c(c21)c34.CC1(C)c2ccccc2Oc2ccc3c(=O)c4cccc5c(=O)c6ccccc6n(c3c21)c54.CCC1(C)c2ccccc2Oc2ccc3c(c21)c(=O)c1cc(-c2c(C)cccc2C)cc2c(=O)c4ccccc4n3c21.O=c1c2ccccc2n2c3ccccc3c(=O)c3c4c(cc1c32)C(c1ccccc1)(c1ccccc1)c1ccccc1O4.

What is the InChIKey of 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

The InChIKey is NQSMFYGXNGFSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23NO3.C38H29NO3.2C29H19NO3/c41-36-26-17-7-10-20-31(26)40-32-21-11-8-18-27(32)37(42)34-35(40)28(36)23-30-38(34)43-33-22-12-9-19-29(33)39(30,24-13-3-1-4-14-24)25-15-5-2-6-16-25;1-5-38(4)27-14-7-9-16-30(27)42-31-18-17-29-33(34(31)38)37(41)26-20-23(32-21(2)11-10-12-22(32)3)19-25-35(26)39(29)28-15-8-6-13-24(28)36(25)40;1-29(2)19-11-5-8-14-22(19)33-23-15-18-26-24(25(23)29)28(32)17-10-4-7-13-21(17)30(26)20-12-6-3-9-16(20)27(18)31;1-29(2)20-11-4-6-13-22(20)33-23-15-14-19-26(24(23)29)30-21-12-5-3-8-16(21)27(31)17-9-7-10-18(25(17)30)28(19)32/h1-23H;6-20H,5H2,1-4H3;2*3-15H,1-2H3.

What are the key properties of 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione?

4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione has a molecular weight of 1960.22 g/mol, XLogP of 28.69, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-11-oxa-1-azaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene-16,22-dione;19,19-dimethyl-26-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione;19-(2,6-dimethylphenyl)-13-ethyl-13-methyl-6-oxa-1-azaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5(14),7,9,11,17,19,21(29),23,25,27-dodecaene-16,22-dione;26,26-diphenyl-19-oxa-9-azaheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene-2,16-dione is sourced from PubChem (CID 165037791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).