13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile

C106H126N4O13 — CID 165060953

About 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile

13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile (PubChem CID 165060953) has the molecular formula C106H126N4O13 and a molecular weight of 1664.19 g/mol. Its IUPAC name is 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile.

Molecular Properties

• Compound Name: 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile
• PubChem CID: 165060953
• Molecular Formula: C106H126N4O13
• Molecular Weight: 1664.19 g/mol
• Exact Mass: 1662.93
• IUPAC Name: 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile
• SMILES: C#CCN1C(=O)C2(CC#C)Cc3ccc(cc3)OC3C4C(C(=O)C2(O)C1=O)C(C)(C=C)C=C(C)C4C1(C)CC(C)CC(C)C31.C=CC1(C)C=C(C)C2C3C(Oc4ccc(cc4)CC4C(=O)N(C)C(=O)C4(C)C(=O)C31)C1C(C)CC(C)CC21C.C=CC1(C)C=C(C)C2C3C(Oc4ccc(cc4)CC4C(=O)N(CC#N)C(=O)C4C(=O)C31)C1C(C)CC(C)CC21C
• InChI: InChI=1S/C38H43NO5.C34H40N2O4.C34H43NO4/c1-9-16-37-21-25-12-14-26(15-13-25)44-31-27-28(36(8)19-22(4)18-23(5)29(31)36)24(6)20-35(7,11-3)30(27)32(40)38(37,43)34(42)39(17-10-2)33(37)41;1-7-33(5)17-20(4)26-25-28(33)29(37)24-23(31(38)36(13-12-35)32(24)39)15-21-8-10-22(11-9-21)40-30(25)27-19(3)14-18(2)16-34(26,27)6;1-9-32(5)17-20(4)25-24-27(32)29(36)34(7)23(30(37)35(8)31(34)38)15-21-10-12-22(13-11-21)39-28(24)26-19(3)14-18(2)16-33(25,26)6/h1-2,11-15,20,22-23,27-31,43H,3,16-19,21H2,4-8H3;7-11,17-19,23-28,30H,1,13-16H2,2-6H3;9-13,17-19,23-28H,1,14-16H2,2-8H3
• InChIKey: REPABKRWQDSJMM-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 235.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.19
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile?

The IUPAC name of 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile (CID 165060953) is 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile.

What is the SMILES notation for 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile?

The canonical SMILES for 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile is C#CCN1C(=O)C2(CC#C)Cc3ccc(cc3)OC3C4C(C(=O)C2(O)C1=O)C(C)(C=C)C=C(C)C4C1(C)CC(C)CC(C)C31.C=CC1(C)C=C(C)C2C3C(Oc4ccc(cc4)CC4C(=O)N(C)C(=O)C4(C)C(=O)C31)C1C(C)CC(C)CC21C.C=CC1(C)C=C(C)C2C3C(Oc4ccc(cc4)CC4C(=O)N(CC#N)C(=O)C4C(=O)C31)C1C(C)CC(C)CC21C.

What is the InChIKey of 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile?

The InChIKey is REPABKRWQDSJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO5.C34H40N2O4.C34H43NO4/c1-9-16-37-21-25-12-14-26(15-13-25)44-31-27-28(36(8)19-22(4)18-23(5)29(31)36)24(6)20-35(7,11-3)30(27)32(40)38(37,43)34(42)39(17-10-2)33(37)41;1-7-33(5)17-20(4)26-25-28(33)29(37)24-23(31(38)36(13-12-35)32(24)39)15-21-8-10-22(11-9-21)40-30(25)27-19(3)14-18(2)16-34(26,27)6;1-9-32(5)17-20(4)25-24-27(32)29(36)34(7)23(30(37)35(8)31(34)38)15-21-10-12-22(13-11-21)39-28(24)26-19(3)14-18(2)16-33(25,26)6/h1-2,11-15,20,22-23,27-31,43H,3,16-19,21H2,4-8H3;7-11,17-19,23-28,30H,1,13-16H2,2-6H3;9-13,17-19,23-28H,1,14-16H2,2-8H3.

What are the key properties of 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile?

13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile has a molecular weight of 1664.19 g/mol, XLogP of 16.27, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-ethenyl-5,7,9,11,13,16,18-heptamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;13-ethenyl-16-hydroxy-5,7,9,11,13-pentamethyl-18,20-bis(prop-2-ynyl)-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraene-15,17,19-trione;2-(13-ethenyl-5,7,9,11,13-pentamethyl-15,17,19-trioxo-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(24),11,22,25-tetraen-18-yl)acetonitrile is sourced from PubChem (CID 165060953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).