2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate

C75H94O21 — CID 165373635

About 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate

2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate (PubChem CID 165373635) has the molecular formula C75H94O21 and a molecular weight of 1331.56 g/mol. Its IUPAC name is 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate.

Molecular Properties

• Compound Name: 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate
• PubChem CID: 165373635
• Molecular Formula: C75H94O21
• Molecular Weight: 1331.56 g/mol
• Exact Mass: 1330.63
• IUPAC Name: 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(C)=O)C2
• InChI: InChI=1S/C75H94O21/c1-10-16-20-24-62(77)50-36-54-44-56-38-51(63(78)25-21-17-11-2)39-57(67(56)90-29-33-94-71(82)49(9)76)46-59-41-53(65(80)27-23-19-13-4)43-61(69(59)92-31-35-96-75(86)73(84)88-15-6)47-60-42-52(64(79)26-22-18-12-3)40-58(68(60)91-30-34-95-74(85)72(83)87-14-5)45-55(37-50)66(54)89-28-32-93-70(81)48(7)8/h36-43H,7,10-35,44-47H2,1-6,8-9H3
• InChIKey: HCAJKXOXRMDHNM-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 280.07 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.56
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate?

The IUPAC name of 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate (CID 165373635) is 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate.

What is the SMILES notation for 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate?

The canonical SMILES for 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate is C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(C)=O)C2.

What is the InChIKey of 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate?

The InChIKey is HCAJKXOXRMDHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H94O21/c1-10-16-20-24-62(77)50-36-54-44-56-38-51(63(78)25-21-17-11-2)39-57(67(56)90-29-33-94-71(82)49(9)76)46-59-41-53(65(80)27-23-19-13-4)43-61(69(59)92-31-35-96-75(86)73(84)88-15-6)47-60-42-52(64(79)26-22-18-12-3)40-58(68(60)91-30-34-95-74(85)72(83)87-14-5)45-55(37-50)66(54)89-28-32-93-70(81)48(7)8/h36-43H,7,10-35,44-47H2,1-6,8-9H3.

What are the key properties of 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate?

2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate has a molecular weight of 1331.56 g/mol, XLogP of 12.39, 40 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[2-[[26-[2-(2-ethoxy-2-oxoacetyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-27-[2-(2-oxopropanoyloxy)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] 1-O-ethyl oxalate is sourced from PubChem (CID 165373635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).