1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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

C84H116O16 — CID 165373619

About 1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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-tetraheptoxy-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 165373619) has the molecular formula C84H116O16 and a molecular weight of 1381.84 g/mol. Its IUPAC name is 1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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-tetraheptoxy-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: 165373619
• Molecular Formula: C84H116O16
• Molecular Weight: 1381.84 g/mol
• Exact Mass: 1380.83
• IUPAC Name: 1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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(OCCCCCCC)c(c1)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCCC)Cc1cc(CCCOC(=O)C=C)cc(c1OCCCCCCC)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCCC)C2
• InChI: InChI=1S/C84H116O16/c1-9-15-19-23-27-43-97-81-67-51-63(35-31-47-93-75(85)13-5)52-68(81)60-72-56-66(38-34-50-96-80(90)42-40-78(88)92-8)58-74(84(72)100-46-30-26-22-18-12-4)62-70-54-64(36-32-48-94-76(86)14-6)53-69(82(70)98-44-28-24-20-16-10-2)61-73-57-65(37-33-49-95-79(89)41-39-77(87)91-7)55-71(59-67)83(73)99-45-29-25-21-17-11-3/h13-14,39-42,51-58H,5-6,9-12,15-38,43-50,59-62H2,1-4,7-8H3/b41-39-,42-40-
• InChIKey: AHSHBJXYJPIJTM-FSVNFQGMSA-N
• XLogP: 17.49
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1381.84
LogP ≤ 5	17.49
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-tetraheptoxy-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-tetraheptoxy-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 165373619) is 1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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-tetraheptoxy-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-tetraheptoxy-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(OCCCCCCC)c(c1)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCCC)Cc1cc(CCCOC(=O)C=C)cc(c1OCCCCCCC)Cc1cc(CCCOC(=O)/C=C\C(=O)OC)cc(c1OCCCCCCC)C2.

What is the InChIKey of 1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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 AHSHBJXYJPIJTM-FSVNFQGMSA-N. The full InChI is InChI=1S/C84H116O16/c1-9-15-19-23-27-43-97-81-67-51-63(35-31-47-93-75(85)13-5)52-68(81)60-72-56-66(38-34-50-96-80(90)42-40-78(88)92-8)58-74(84(72)100-46-30-26-22-18-12-4)62-70-54-64(36-32-48-94-76(86)14-6)53-69(82(70)98-44-28-24-20-16-10-2)61-73-57-65(37-33-49-95-79(89)41-39-77(87)91-7)55-71(59-67)83(73)99-45-29-25-21-17-11-3/h13-14,39-42,51-58H,5-6,9-12,15-38,43-50,59-62H2,1-4,7-8H3/b41-39-,42-40-.

What are the key properties of 1-O-methyl 4-O-[3-[25,26,27,28-tetraheptoxy-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-tetraheptoxy-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 1381.84 g/mol, XLogP of 17.49, 50 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-tetraheptoxy-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 165373619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).