[11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate

C70H93NO10 — CID 165373565

About [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate

[11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate (PubChem CID 165373565) has the molecular formula C70H93NO10 and a molecular weight of 1108.51 g/mol. Its IUPAC name is [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate.

Molecular Properties

• Compound Name: [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate
• PubChem CID: 165373565
• Molecular Formula: C70H93NO10
• Molecular Weight: 1108.51 g/mol
• Exact Mass: 1107.68
• IUPAC Name: [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate
• SMILES: C=CC(=O)OCc1cc2c(OCCCCCCC)c(c1)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCC)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCC)Cc1cc(CC#N)cc(c1OCCCCCCC)C2
• InChI: InChI=1S/C70H93NO10/c1-8-15-19-23-27-33-75-67-56-37-52(31-32-71)38-57(67)46-59-40-54(50-80-65(73)13-6)42-61(69(59)77-35-29-25-21-17-10-3)48-63-44-55(51-81-66(74)14-7)43-62(70(63)78-36-30-26-22-18-11-4)47-60-41-53(49-79-64(72)12-5)39-58(45-56)68(60)76-34-28-24-20-16-9-2/h12-14,37-44H,5-11,15-31,33-36,45-51H2,1-4H3
• InChIKey: WFLVDNINSWHTPJ-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 139.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.51
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate?

The IUPAC name of [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate (CID 165373565) is [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate.

What is the SMILES notation for [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate?

The canonical SMILES for [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate is C=CC(=O)OCc1cc2c(OCCCCCCC)c(c1)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCC)Cc1cc(COC(=O)C=C)cc(c1OCCCCCCC)Cc1cc(CC#N)cc(c1OCCCCCCC)C2.

What is the InChIKey of [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate?

The InChIKey is WFLVDNINSWHTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H93NO10/c1-8-15-19-23-27-33-75-67-56-37-52(31-32-71)38-57(67)46-59-40-54(50-80-65(73)13-6)42-61(69(59)77-35-29-25-21-17-10-3)48-63-44-55(51-81-66(74)14-7)43-62(70(63)78-36-30-26-22-18-11-4)47-60-41-53(49-79-64(72)12-5)39-58(45-56)68(60)76-34-28-24-20-16-9-2/h12-14,37-44H,5-11,15-31,33-36,45-51H2,1-4H3.

What are the key properties of [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate?

[11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate has a molecular weight of 1108.51 g/mol, XLogP of 16.51, 38 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(cyanomethyl)-25,26,27,28-tetraheptoxy-17,23-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 prop-2-enoate is sourced from PubChem (CID 165373565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).