methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate

C51H36O2 — CID 123984561

About methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate

methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate (PubChem CID 123984561) has the molecular formula C51H36O2 and a molecular weight of 680.85 g/mol. Its IUPAC name is methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate.

Molecular Properties

• Compound Name: methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate
• PubChem CID: 123984561
• Molecular Formula: C51H36O2
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.27
• IUPAC Name: methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate
• SMILES: COC(=O)CCCCC12c3c4c5c6c7c8c9c%10c%11c%12c8c8c%13c-%12c%12cc%14c%13c(c1c8c37)C(C%14)CC2(c1ccccc1)CC4CC5=CC(C=C%10CC%11C%12)C69
• InChI: InChI=1S/C51H36O2/c1-53-29(52)9-5-6-10-51-48-36-26-16-24-14-22-12-20-11-21-13-23-15-25-17-27(19-50(51,18-26)28-7-3-2-4-8-28)37-33(25)41-35(23)39-31(21)30(20)38-34(22)40(32(24)36)44-42(38)43(39)45(41)47(46(44)48)49(37)51/h2-4,7-8,12,14-15,21-22,26-27,34H,5-6,9-11,13,16-19H2,1H3
• InChIKey: SBVVKSXUGINHKT-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate?

The IUPAC name of methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate (CID 123984561) is methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate.

What is the SMILES notation for methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate?

The canonical SMILES for methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate is COC(=O)CCCCC12c3c4c5c6c7c8c9c%10c%11c%12c8c8c%13c-%12c%12cc%14c%13c(c1c8c37)C(C%14)CC2(c1ccccc1)CC4CC5=CC(C=C%10CC%11C%12)C69.

What is the InChIKey of methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate?

The InChIKey is SBVVKSXUGINHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36O2/c1-53-29(52)9-5-6-10-51-48-36-26-16-24-14-22-12-20-11-21-13-23-15-25-17-27(19-50(51,18-26)28-7-3-2-4-8-28)37-33(25)41-35(23)39-31(21)30(20)38-34(22)40(32(24)36)44-42(38)43(39)45(41)47(46(44)48)49(37)51/h2-4,7-8,12,14-15,21-22,26-27,34H,5-6,9-11,13,16-19H2,1H3.

What are the key properties of methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate?

methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate has a molecular weight of 680.85 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(35-phenyl-5-hexadecacyclo[21.15.1.02,21.03,37.04,19.05,35.06,18.07,33.08,31.09,17.010,29.011,16.012,27.013,25.014,22.015,20]nonatriaconta-1(39),2(21),3,6,8(31),9,11,13,15(20),16,18,24,29-tridecaenyl)pentanoate is sourced from PubChem (CID 123984561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).