3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate

C79H110O18 — CID 165373688

About 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate

3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate (PubChem CID 165373688) has the molecular formula C79H110O18 and a molecular weight of 1347.73 g/mol. Its IUPAC name is 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate
• PubChem CID: 165373688
• Molecular Formula: C79H110O18
• Molecular Weight: 1347.73 g/mol
• Exact Mass: 1346.77
• IUPAC Name: 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCOC(=O)CC(=O)OCC)Cc1cc(CCCCCC)cc(c1OCCOC(=O)CC(=O)OCC)Cc1cc(CCCCCC)cc(c1OCCOC(=O)CC(=O)OCC)C2
• InChI: InChI=1S/C79H110O18/c1-10-17-21-25-29-57-41-61-49-63-43-58(30-26-22-18-11-2)45-65(76(63)94-37-34-91-73(84)54-70(81)88-15-6)51-67-47-60(32-28-24-20-13-4)48-68(78(67)96-39-40-97-79(86)56(8)9)52-66-46-59(31-27-23-19-12-3)44-64(77(66)95-38-35-92-74(85)55-71(82)89-16-7)50-62(42-57)75(61)93-36-33-90-72(83)53-69(80)87-14-5/h41-48H,8,10-40,49-55H2,1-7,9H3
• InChIKey: MESVBTABRWBZMX-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 221.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 46
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.73
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate?

The IUPAC name of 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate (CID 165373688) is 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate.

What is the SMILES notation for 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate?

The canonical SMILES for 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate is C=C(C)C(=O)OCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCOC(=O)CC(=O)OCC)Cc1cc(CCCCCC)cc(c1OCCOC(=O)CC(=O)OCC)Cc1cc(CCCCCC)cc(c1OCCOC(=O)CC(=O)OCC)C2.

What is the InChIKey of 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate?

The InChIKey is MESVBTABRWBZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H110O18/c1-10-17-21-25-29-57-41-61-49-63-43-58(30-26-22-18-11-2)45-65(76(63)94-37-34-91-73(84)54-70(81)88-15-6)51-67-47-60(32-28-24-20-13-4)48-68(78(67)96-39-40-97-79(86)56(8)9)52-66-46-59(31-27-23-19-12-3)44-64(77(66)95-38-35-92-74(85)55-71(82)89-16-7)50-62(42-57)75(61)93-36-33-90-72(83)53-69(80)87-14-5/h41-48H,8,10-40,49-55H2,1-7,9H3.

What are the key properties of 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate?

3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate has a molecular weight of 1347.73 g/mol, XLogP of 14.98, 46 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[[26,27-bis[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetrahexyl-28-[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] 1-O-ethyl propanedioate is sourced from PubChem (CID 165373688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).