1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate

C152H192O43 — CID 167565721

About 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate

1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate (PubChem CID 167565721) has the molecular formula C152H192O43 and a molecular weight of 2707.16 g/mol. Its IUPAC name is 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate.

Molecular Properties

• Compound Name: 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate
• PubChem CID: 167565721
• Molecular Formula: C152H192O43
• Molecular Weight: 2707.16 g/mol
• Exact Mass: 2705.28
• IUPAC Name: 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate
• SMILES: C=CC(=O)OCCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)C2.C=CC(=O)OCCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(C)=O)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)C2
• InChI: InChI=1S/C76H96O22.C76H96O21/c1-9-14-18-26-62(77)50-38-54-46-56-40-51(63(78)27-19-15-10-2)42-58(68(56)93-32-23-35-96-74(85)71(82)88-6)48-60-44-53(65(80)29-21-17-12-4)45-61(70(60)95-34-25-37-98-76(87)73(84)90-8)49-59-43-52(64(79)28-20-16-11-3)41-57(69(59)94-33-24-36-97-75(86)72(83)89-7)47-55(39-50)67(54)92-31-22-30-91-66(81)13-5;1-9-14-18-26-63(78)51-38-55-46-59-42-53(65(80)28-20-16-11-3)44-61(70(59)93-33-24-36-96-75(86)73(84)88-7)48-57-40-52(64(79)27-19-15-10-2)41-58(69(57)92-32-23-35-95-72(83)50(6)77)49-62-45-54(66(81)29-21-17-12-4)43-60(71(62)94-34-25-37-97-76(87)74(85)89-8)47-56(39-51)68(55)91-31-22-30-90-67(82)13-5/h13,38-45H,5,9-12,14-37,46-49H2,1-4,6-8H3;13,38-45H,5,9-12,14-37,46-49H2,1-4,6-8H3
• InChIKey: FGFWEMVSGNWPDR-UHFFFAOYSA-N
• XLogP: 25.15
• TPSA: 569.37 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 83
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2707.16
LogP ≤ 5	25.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

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-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate?

The IUPAC name of 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate (CID 167565721) is 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate.

What is the SMILES notation for 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate?

The canonical SMILES for 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate is C=CC(=O)OCCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)C2.C=CC(=O)OCCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(C)=O)Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C(=O)OC)C2.

What is the InChIKey of 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate?

The InChIKey is FGFWEMVSGNWPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H96O22.C76H96O21/c1-9-14-18-26-62(77)50-38-54-46-56-40-51(63(78)27-19-15-10-2)42-58(68(56)93-32-23-35-96-74(85)71(82)88-6)48-60-44-53(65(80)29-21-17-12-4)45-61(70(60)95-34-25-37-98-76(87)73(84)90-8)49-59-43-52(64(79)28-20-16-11-3)41-57(69(59)94-33-24-36-97-75(86)72(83)89-7)47-55(39-50)67(54)92-31-22-30-91-66(81)13-5;1-9-14-18-26-63(78)51-38-55-46-59-42-53(65(80)28-20-16-11-3)44-61(70(59)93-33-24-36-96-75(86)73(84)88-7)48-57-40-52(64(79)27-19-15-10-2)41-58(69(57)92-32-23-35-95-72(83)50(6)77)49-62-45-54(66(81)29-21-17-12-4)43-60(71(62)94-34-25-37-97-76(87)74(85)89-8)47-56(39-51)68(55)91-31-22-30-90-67(82)13-5/h13,38-45H,5,9-12,14-37,46-49H2,1-4,6-8H3;13,38-45H,5,9-12,14-37,46-49H2,1-4,6-8H3.

What are the key properties of 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate?

1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate has a molecular weight of 2707.16 g/mol, XLogP of 25.15, 83 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate;1-O-methyl 2-O-[3-[[5,11,17,23-tetra(hexanoyl)-27-[3-(2-methoxy-2-oxoacetyl)oxypropoxy]-26-[3-(2-oxopropanoyloxy)propoxy]-28-(3-prop-2-enoyloxypropoxy)-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]propyl] oxalate is sourced from PubChem (CID 167565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).