2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate

C64H88O8 — CID 158774999

About 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate

2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate (PubChem CID 158774999) has the molecular formula C64H88O8 and a molecular weight of 985.40 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 158774999
• Molecular Formula: C64H88O8
• Molecular Weight: 985.40 g/mol
• Exact Mass: 984.65
• IUPAC Name: 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1O)Cc1cc(CCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1O)C2
• InChI: InChI=1S/C64H88O8/c1-9-13-17-21-25-47-33-51-41-55-37-49(27-23-19-15-11-3)39-57(61(55)69-29-31-71-63(67)45(5)6)43-53-35-48(26-22-18-14-10-2)36-54(60(53)66)44-58-40-50(28-24-20-16-12-4)38-56(42-52(34-47)59(51)65)62(58)70-30-32-72-64(68)46(7)8/h33-40,65-66H,5,7,9-32,41-44H2,1-4,6,8H3
• InChIKey: NMXUNCUGTSODGH-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.40
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate (CID 158774999) is 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1O)Cc1cc(CCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1O)C2.

What is the InChIKey of 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate?

The InChIKey is NMXUNCUGTSODGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88O8/c1-9-13-17-21-25-47-33-51-41-55-37-49(27-23-19-15-11-3)39-57(61(55)69-29-31-71-63(67)45(5)6)43-53-35-48(26-22-18-14-10-2)36-54(60(53)66)44-58-40-50(28-24-20-16-12-4)38-56(42-52(34-47)59(51)65)62(58)70-30-32-72-64(68)46(7)8/h33-40,65-66H,5,7,9-32,41-44H2,1-4,6,8H3.

What are the key properties of 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate?

2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate has a molecular weight of 985.40 g/mol, XLogP of 15.26, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetrahexyl-26,28-dihydroxy-27-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158774999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).