(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one

C64H101NO2 — CID 176977149

About (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one

(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one (PubChem CID 176977149) has the molecular formula C64H101NO2 and a molecular weight of 916.52 g/mol. Its IUPAC name is (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one.

Molecular Properties

• Compound Name: (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
• PubChem CID: 176977149
• Molecular Formula: C64H101NO2
• Molecular Weight: 916.52 g/mol
• Exact Mass: 915.78
• IUPAC Name: (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one
• SMILES: C=CCC(CC(=O)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1
• InChI: InChI=1S/C64H101NO2/c1-15-24-61(52(11)41-57-34-32-56(33-35-57)39-48(7)31-30-46(4)5)44-64(67)53(12)38-49(8)40-59(16-2)51(10)37-47(6)25-19-18-20-26-50(9)60(17-3)42-58-28-23-29-62(43-58)55(14)63(45-66)65-36-22-21-27-54(65)13/h15,18-20,25-26,38,47,52-54,56-62H,1,4,7,10,14,16-17,21-24,27-37,39-44H2,2-3,5-6,8-9,11-13H3/b20-18+,25-19+,49-38+,50-26+/t47?,52?,53?,54-,56?,57?,58?,59?,60?,61?,62?/m1/s1
• InChIKey: NSTWKGSCXGOVPU-KJDPXAQSSA-N
• XLogP: 18.28
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 30
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.52
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?

The IUPAC name of (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one (CID 176977149) is (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one.

What is the SMILES notation for (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?

The canonical SMILES for (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one is C=CCC(CC(=O)C(C)/C=C(\C)CC(CC)C(=C)CC(C)/C=C/C=C/C=C(\C)C(CC)CC1CCCC(C(=C)C(=C=O)N2CCCC[C@H]2C)C1)C(C)CC1CCC(CC(=C)CCC(=C)C)CC1.

What is the InChIKey of (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?

The InChIKey is NSTWKGSCXGOVPU-KJDPXAQSSA-N. The full InChI is InChI=1S/C64H101NO2/c1-15-24-61(52(11)41-57-34-32-56(33-35-57)39-48(7)31-30-46(4)5)44-64(67)53(12)38-49(8)40-59(16-2)51(10)37-47(6)25-19-18-20-26-50(9)60(17-3)42-58-28-23-29-62(43-58)55(14)63(45-66)65-36-22-21-27-54(65)13/h15,18-20,25-26,38,47,52-54,56-62H,1,4,7,10,14,16-17,21-24,27-37,39-44H2,2-3,5-6,8-9,11-13H3/b20-18+,25-19+,49-38+,50-26+/t47?,52?,53?,54-,56?,57?,58?,59?,60?,61?,62?/m1/s1.

What are the key properties of (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one?

(8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one has a molecular weight of 916.52 g/mol, XLogP of 18.28, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8E,15E,17E,19E)-11-ethyl-7,9,14,20-tetramethyl-12-methylidene-4-[1-[4-(5-methyl-2-methylidenehex-5-enyl)cyclohexyl]propan-2-yl]-21-[[3-[3-[(2R)-2-methylpiperidin-1-yl]-4-oxobuta-1,3-dien-2-yl]cyclohexyl]methyl]tricosa-1,8,15,17,19-pentaen-6-one is sourced from PubChem (CID 176977149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).