methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate

C58H44O4 — CID 126503937

About methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate

methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate (PubChem CID 126503937) has the molecular formula C58H44O4 and a molecular weight of 804.99 g/mol. Its IUPAC name is methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate.

Molecular Properties

• Compound Name: methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate
• PubChem CID: 126503937
• Molecular Formula: C58H44O4
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.32
• IUPAC Name: methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate
• SMILES: COC(=O)CCCC(C)(Cc1c2c3c4c5c6c7c8c(cc9c7c7c(cc%10ccc1c1c%10c7c6c31)C9)C=CC1(C=C4C2)C(CCCC(=O)OC)(c2ccccc2)C851)c1ccccc1
• InChI: InChI=1S/C58H44O4/c1-55(21-10-16-40(59)61-2,35-12-6-4-7-13-35)29-39-37-19-18-30-24-32-26-33-25-31-20-23-56-28-34-27-38(39)47-45(34)54-52-50-48(42(30)46(37)49(47)50)43(32)44(33)51(52)53(31)58(54,56)57(56,22-11-17-41(60)62-3)36-14-8-5-9-15-36/h4-9,12-15,18-20,23-25,28H,10-11,16-17,21-22,26-27,29H2,1-3H3
• InChIKey: HCARIJWUTCUNCH-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate?

The IUPAC name of methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate (CID 126503937) is methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate.

What is the SMILES notation for methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate?

The canonical SMILES for methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate is COC(=O)CCCC(C)(Cc1c2c3c4c5c6c7c8c(cc9c7c7c(cc%10ccc1c1c%10c7c6c31)C9)C=CC1(C=C4C2)C(CCCC(=O)OC)(c2ccccc2)C851)c1ccccc1.

What is the InChIKey of methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate?

The InChIKey is HCARIJWUTCUNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44O4/c1-55(21-10-16-40(59)61-2,35-12-6-4-7-13-35)29-39-37-19-18-30-24-32-26-33-25-31-20-23-56-28-34-27-38(39)47-45(34)54-52-50-48(42(30)46(37)49(47)50)43(32)44(33)51(52)53(31)58(54,56)57(56,22-11-17-41(60)62-3)36-14-8-5-9-15-36/h4-9,12-15,18-20,23-25,28H,10-11,16-17,21-22,26-27,29H2,1-3H3.

What are the key properties of methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate?

methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate has a molecular weight of 804.99 g/mol, XLogP of 12.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[31-(4-methoxy-4-oxobutyl)-31-phenyl-14-tridecacyclo[15.14.1.115,18.01,30.04,29.06,27.08,26.010,24.013,23.019,30.020,28.021,25.022,33]tritriaconta-2,4(29),5,8(26),9,11,13,15(33),17(32),18,20,22,24,27-tetradecaenyl]-5-methyl-5-phenylhexanoate is sourced from PubChem (CID 126503937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).