1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate

C160H224O30 — CID 167587557

About 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate

1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate (PubChem CID 167587557) has the molecular formula C160H224O30 and a molecular weight of 2627.52 g/mol. Its IUPAC name is 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate
• PubChem CID: 167587557
• Molecular Formula: C160H224O30
• Molecular Weight: 2627.52 g/mol
• Exact Mass: 2625.60
• IUPAC Name: 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate
• SMILES: C=C(C)C(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)CC(=O)OC)C2.C=C(C)C(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)CC(=O)OC)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)CC(=O)OC)C2
• InChI: InChI=1S/C80H112O16.C80H112O14/c1-11-15-19-23-31-59-43-63-51-64-44-60(32-24-20-16-12-2)46-66(76(64)92-38-28-36-90-74(84)56-72(82)88-10)53-68-48-62(34-26-22-18-14-4)50-70(78(68)94-40-30-42-96-80(86)58(7)8)54-69-49-61(33-25-21-17-13-3)47-67(77(69)93-39-29-41-95-79(85)57(5)6)52-65(45-59)75(63)91-37-27-35-89-73(83)55-71(81)87-9;1-12-16-20-24-32-60-44-64-52-66-46-61(33-25-21-17-13-2)48-68(75(66)89-38-29-41-92-78(83)57(5)6)54-70-50-63(35-27-23-19-15-4)51-71(77(70)91-40-31-43-94-80(85)59(9)10)55-69-49-62(34-26-22-18-14-3)47-67(76(69)90-39-30-42-93-79(84)58(7)8)53-65(45-60)74(64)88-37-28-36-87-73(82)56-72(81)86-11/h43-50H,5,7,11-42,51-56H2,1-4,6,8-10H3;44-51H,5,7,9,12-43,52-56H2,1-4,6,8,10-11H3
• InChIKey: HZOLNPGUBIMMSG-UHFFFAOYSA-N
• XLogP: 33.78
• TPSA: 363.14 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 91
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2627.52
LogP ≤ 5	33.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate?

The IUPAC name of 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate (CID 167587557) is 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate.

What is the SMILES notation for 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate?

The canonical SMILES for 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate is C=C(C)C(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)CC(=O)OC)C2.C=C(C)C(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C(=C)C)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)CC(=O)OC)Cc1cc(CCCCCC)cc(c1OCCCOC(=O)CC(=O)OC)C2.

What is the InChIKey of 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate?

The InChIKey is HZOLNPGUBIMMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112O16.C80H112O14/c1-11-15-19-23-31-59-43-63-51-64-44-60(32-24-20-16-12-2)46-66(76(64)92-38-28-36-90-74(84)56-72(82)88-10)53-68-48-62(34-26-22-18-14-4)50-70(78(68)94-40-30-42-96-80(86)58(7)8)54-69-49-61(33-25-21-17-13-3)47-67(77(69)93-39-29-41-95-79(85)57(5)6)52-65(45-59)75(63)91-37-27-35-89-73(83)55-71(81)87-9;1-12-16-20-24-32-60-44-64-52-66-46-61(33-25-21-17-13-2)48-68(75(66)89-38-29-41-92-78(83)57(5)6)54-70-50-63(35-27-23-19-15-4)51-71(77(70)91-40-31-43-94-80(85)59(9)10)55-69-49-62(34-26-22-18-14-3)47-67(76(69)90-39-30-42-93-79(84)58(7)8)53-65(45-60)74(64)88-37-28-36-87-73(82)56-72(81)86-11/h43-50H,5,7,11-42,51-56H2,1-4,6,8-10H3;44-51H,5,7,9,12-43,52-56H2,1-4,6,8,10-11H3.

What are the key properties of 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate?

1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate has a molecular weight of 2627.52 g/mol, XLogP of 33.78, 91 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26-[3-(3-methoxy-3-oxopropanoyl)oxypropoxy]-27,28-bis[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate;1-O-methyl 3-O-[3-[[5,11,17,23-tetrahexyl-26,27,28-tris[3-(2-methylprop-2-enoyloxy)propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]propyl] propanedioate is sourced from PubChem (CID 167587557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).