1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate

C72H92O15 — CID 167703081

About 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate

1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate (PubChem CID 167703081) has the molecular formula C72H92O15 and a molecular weight of 1197.51 g/mol. Its IUPAC name is 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate
• PubChem CID: 167703081
• Molecular Formula: C72H92O15
• Molecular Weight: 1197.51 g/mol
• Exact Mass: 1196.64
• IUPAC Name: 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate
• SMILES: C=CC(=O)OCc1cc2c(OCCCCCC)c(c1)Cc1cc(COC(=O)/C=C\C(=O)OC)cc(c1OCCCCCC)Cc1cc(COC(=O)C=C)cc(c1OCCCCCC)Cc1cc(COC(=O)/C=C\C(C)=O)cc(c1OCCCCCC)C2
• InChI: InChI=1S/C72H92O15/c1-9-15-19-23-31-80-69-56-35-52(47-84-64(74)13-5)37-58(69)45-62-41-55(50-87-68(78)30-29-66(76)79-8)42-63(72(62)83-34-26-22-18-12-4)46-59-38-53(48-85-65(75)14-6)36-57(70(59)81-32-24-20-16-10-2)44-61-40-54(49-86-67(77)28-27-51(7)73)39-60(43-56)71(61)82-33-25-21-17-11-3/h13-14,27-30,35-42H,5-6,9-12,15-26,31-34,43-50H2,1-4,7-8H3/b28-27-,30-29-
• InChIKey: WAPMGDQEHZGUGT-HZUKNNFDSA-N
• XLogP: 14.62
• TPSA: 185.49 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.51
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate?

The IUPAC name of 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate (CID 167703081) is 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate.

What is the SMILES notation for 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate?

The canonical SMILES for 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate is C=CC(=O)OCc1cc2c(OCCCCCC)c(c1)Cc1cc(COC(=O)/C=C\C(=O)OC)cc(c1OCCCCCC)Cc1cc(COC(=O)C=C)cc(c1OCCCCCC)Cc1cc(COC(=O)/C=C\C(C)=O)cc(c1OCCCCCC)C2.

What is the InChIKey of 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate?

The InChIKey is WAPMGDQEHZGUGT-HZUKNNFDSA-N. The full InChI is InChI=1S/C72H92O15/c1-9-15-19-23-31-80-69-56-35-52(47-84-64(74)13-5)37-58(69)45-62-41-55(50-87-68(78)30-29-66(76)79-8)42-63(72(62)83-34-26-22-18-12-4)46-59-38-53(48-85-65(75)14-6)36-57(70(59)81-32-24-20-16-10-2)44-61-40-54(49-86-67(77)28-27-51(7)73)39-60(43-56)71(61)82-33-25-21-17-11-3/h13-14,27-30,35-42H,5-6,9-12,15-26,31-34,43-50H2,1-4,7-8H3/b28-27-,30-29-.

What are the key properties of 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate?

1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate has a molecular weight of 1197.51 g/mol, XLogP of 14.62, 38 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 4-O-[[25,26,27,28-tetrahexoxy-17-[[(Z)-4-oxopent-2-enoyl]oxymethyl]-11,23-bis(prop-2-enoyloxymethyl)-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]methyl] (Z)-but-2-enedioate is sourced from PubChem (CID 167703081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).