[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate

C64H93NO17 — CID 58369934

About [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate

[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 58369934) has the molecular formula C64H93NO17 and a molecular weight of 1148.44 g/mol. Its IUPAC name is [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 58369934
• Molecular Formula: C64H93NO17
• Molecular Weight: 1148.44 g/mol
• Exact Mass: 1147.64
• IUPAC Name: [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate
• SMILES: COc1ccc(C2OCC(C)(C(=O)OC3CCC(CC(C)C4CC(=O)C(C)/C=C(\C)C(O)C(CO)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(OC)CC5CCC(C)C(O)(O5)C(=O)C(=O)N5CCCCC5C(=O)O4)CC3OC)CO2)cc1
• InChI: InChI=1S/C64H93NO17/c1-38-17-13-12-14-18-39(2)53(76-10)33-48-24-20-44(7)64(74,82-48)58(70)59(71)65-28-16-15-19-50(65)60(72)80-54(34-51(67)40(3)30-43(6)57(69)49(35-66)56(68)42(5)29-38)41(4)31-45-21-27-52(55(32-45)77-11)81-62(73)63(8)36-78-61(79-37-63)46-22-25-47(75-9)26-23-46/h12-14,17-18,22-23,25-26,30,38,40-42,44-45,48-50,52-55,57,61,66,69,74H,15-16,19-21,24,27-29,31-37H2,1-11H3/b14-12+,17-13-,39-18+,43-30+
• InChIKey: LESBXIJGNVIZOC-GFAKSTSGSA-N
• XLogP: 8.09
• TPSA: 240.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.44
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate?

The IUPAC name of [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate (CID 58369934) is [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate is COc1ccc(C2OCC(C)(C(=O)OC3CCC(CC(C)C4CC(=O)C(C)/C=C(\C)C(O)C(CO)C(=O)C(C)CC(C)/C=C\C=C\C=C(/C)C(OC)CC5CCC(C)C(O)(O5)C(=O)C(=O)N5CCCCC5C(=O)O4)CC3OC)CO2)cc1.

What is the InChIKey of [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate?

The InChIKey is LESBXIJGNVIZOC-GFAKSTSGSA-N. The full InChI is InChI=1S/C64H93NO17/c1-38-17-13-12-14-18-39(2)53(76-10)33-48-24-20-44(7)64(74,82-48)58(70)59(71)65-28-16-15-19-50(65)60(72)80-54(34-51(67)40(3)30-43(6)57(69)49(35-66)56(68)42(5)29-38)41(4)31-45-21-27-52(55(32-45)77-11)81-62(73)63(8)36-78-61(79-37-63)46-22-25-47(75-9)26-23-46/h12-14,17-18,22-23,25-26,30,38,40-42,44-45,48-50,52-55,57,61,66,69,74H,15-16,19-21,24,27-29,31-37H2,1-11H3/b14-12+,17-13-,39-18+,43-30+.

What are the key properties of [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate?

[4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 1148.44 g/mol, XLogP of 8.09, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(16E,24E,26E,28E)-1,18-dihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 2-(4-methoxyphenyl)-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 58369934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).