1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate

C80H108O16 — CID 165373515

About 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate (PubChem CID 165373515) has the molecular formula C80H108O16 and a molecular weight of 1325.73 g/mol. Its IUPAC name is 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate
• PubChem CID: 165373515
• Molecular Formula: C80H108O16
• Molecular Weight: 1325.73 g/mol
• Exact Mass: 1324.76
• IUPAC Name: 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate
• SMILES: C=CC(=O)OCCCc1cc2c(OCCCCCC)c(c1)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)C=C)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCC)C2
• InChI: InChI=1S/C80H108O16/c1-9-15-19-23-39-93-77-63-47-59(31-27-43-89-71(81)13-5)48-64(77)56-68-52-62(34-30-46-92-76(86)38-36-74(84)88-8)54-70(80(68)96-42-26-22-18-12-4)58-66-50-60(32-28-44-90-72(82)14-6)49-65(78(66)94-40-24-20-16-10-2)57-69-53-61(33-29-45-91-75(85)37-35-73(83)87-7)51-67(55-63)79(69)95-41-25-21-17-11-3/h13-14,35-38,47-54H,5-6,9-12,15-34,39-46,55-58H2,1-4,7-8H3/b37-35-,38-36-
• InChIKey: NIXSTTKQATVLRU-JXPYRENWSA-N
• XLogP: 15.93
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 46
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.73
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate?

The IUPAC name of 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate (CID 165373515) is 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate.

What is the SMILES notation for 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate?

The canonical SMILES for 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate is C=CC(=O)OCCCc1cc2c(OCCCCCC)c(c1)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)C=C)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCC)C2.

What is the InChIKey of 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate?

The InChIKey is NIXSTTKQATVLRU-JXPYRENWSA-N. The full InChI is InChI=1S/C80H108O16/c1-9-15-19-23-39-93-77-63-47-59(31-27-43-89-71(81)13-5)48-64(77)56-68-52-62(34-30-46-92-76(86)38-36-74(84)88-8)54-70(80(68)96-42-26-22-18-12-4)58-66-50-60(32-28-44-90-72(82)14-6)49-65(78(66)94-40-24-20-16-10-2)57-69-53-61(33-29-45-91-75(85)37-35-73(83)87-7)51-67(55-63)79(69)95-41-25-21-17-11-3/h13-14,35-38,47-54H,5-6,9-12,15-34,39-46,55-58H2,1-4,7-8H3/b37-35-,38-36-.

What are the key properties of 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate?

1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate has a molecular weight of 1325.73 g/mol, XLogP of 15.93, 46 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 4-O-[3-[25,26,27,28-tetrahexoxy-17-[3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropyl]-11,23-bis(3-prop-2-enoyloxypropyl)-5-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]propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 165373515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).