1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate

C130H164O35 — CID 167609678

About 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate

1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate (PubChem CID 167609678) has the molecular formula C130H164O35 and a molecular weight of 2286.71 g/mol. Its IUPAC name is 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate.

Molecular Properties

• Compound Name: 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate
• PubChem CID: 167609678
• Molecular Formula: C130H164O35
• Molecular Weight: 2286.71 g/mol
• Exact Mass: 2285.11
• IUPAC Name: 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)C2.C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)C(C)=O)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)C2
• InChI: InChI=1S/C65H82O18.C65H82O17/c1-10-14-18-43-30-47-38-49-32-44(19-15-11-2)34-51(56(49)77-23-27-81-63(70)60(67)73-7)40-53-36-46(21-17-13-4)37-54(58(53)79-25-29-83-65(72)62(69)75-9)41-52-35-45(20-16-12-3)33-50(57(52)78-24-28-82-64(71)61(68)74-8)39-48(31-43)55(47)76-22-26-80-59(66)42(5)6;1-10-14-18-44-30-48-38-52-34-46(20-16-12-3)36-54(58(52)77-24-28-81-64(71)62(69)73-8)40-50-32-45(19-15-11-2)33-51(57(50)76-23-27-80-61(68)43(7)66)41-55-37-47(21-17-13-4)35-53(59(55)78-25-29-82-65(72)63(70)74-9)39-49(31-44)56(48)75-22-26-79-60(67)42(5)6/h30-37H,5,10-29,38-41H2,1-4,6-9H3;30-37H,5,10-29,38-41H2,1-4,6-9H3
• InChIKey: KWCNQYVYFBSJCJ-UHFFFAOYSA-N
• XLogP: 19.45
• TPSA: 432.81 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 59
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.71
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate?

The IUPAC name of 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate (CID 167609678) is 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate.

What is the SMILES notation for 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate?

The canonical SMILES for 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate is C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)C2.C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)C(C)=O)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=O)OC)C2.

What is the InChIKey of 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate?

The InChIKey is KWCNQYVYFBSJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H82O18.C65H82O17/c1-10-14-18-43-30-47-38-49-32-44(19-15-11-2)34-51(56(49)77-23-27-81-63(70)60(67)73-7)40-53-36-46(21-17-13-4)37-54(58(53)79-25-29-83-65(72)62(69)75-9)41-52-35-45(20-16-12-3)33-50(57(52)78-24-28-82-64(71)61(68)74-8)39-48(31-43)55(47)76-22-26-80-59(66)42(5)6;1-10-14-18-44-30-48-38-52-34-46(20-16-12-3)36-54(58(52)77-24-28-81-64(71)62(69)73-8)40-50-32-45(19-15-11-2)33-51(57(50)76-23-27-80-61(68)43(7)66)41-55-37-47(21-17-13-4)35-53(59(55)78-25-29-82-65(72)63(70)74-9)39-49(31-44)56(48)75-22-26-79-60(67)42(5)6/h30-37H,5,10-29,38-41H2,1-4,6-9H3;30-37H,5,10-29,38-41H2,1-4,6-9H3.

What are the key properties of 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate?

1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate has a molecular weight of 2286.71 g/mol, XLogP of 19.45, 59 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-26,27-bis[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]ethyl] oxalate;1-O-methyl 2-O-[2-[[5,11,17,23-tetrabutyl-27-[2-(2-methoxy-2-oxoacetyl)oxyethoxy]-26-[2-(2-methylprop-2-enoyloxy)ethoxy]-28-[2-(2-oxopropanoyloxy)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] oxalate is sourced from PubChem (CID 167609678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).