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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate

C51H28O2 — CID 140721905

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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate (PubChem CID 140721905) has the molecular formula C51H28O2 and a molecular weight of 672.78 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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate
• PubChem CID: 140721905
• Molecular Formula: C51H28O2
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.21
• 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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate
• SMILES: COC(=O)CCCCC12c3c4c5c6cc7cc8c9c%10c(cc%11cc%12c%13c(c1c1c3c3c5c7c9c3c3c%10c%11c%13c13)C(=CC2(c1ccccc1)C=C4C6)C%12)C8
• InChI: InChI=1S/C51H28O2/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/h2-4,7-8,12-15,18-19H,5-6,9-11,16-17H2,1H3
• InChIKey: TZXGXBYLAINGTD-UHFFFAOYSA-N
• XLogP: 11.77
• 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	672.78
LogP ≤ 5	11.77
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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate (CID 140721905) 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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate is COC(=O)CCCCC12c3c4c5c6cc7cc8c9c%10c(cc%11cc%12c%13c(c1c1c3c3c5c7c9c3c3c%10c%11c%13c13)C(=CC2(c1ccccc1)C=C4C6)C%12)C8.

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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate?

The InChIKey is TZXGXBYLAINGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28O2/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/h2-4,7-8,12-15,18-19H,5-6,9-11,16-17H2,1H3.

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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate has a molecular weight of 672.78 g/mol, XLogP of 11.77, 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),3,6,8,10,12(27),13(25),14(22),15,17,19,23,28,30,33,36-heptadecaenyl)pentanoate is sourced from PubChem (CID 140721905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).