[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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate

C62H90BNO16 — CID 58369930

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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate (PubChem CID 58369930) has the molecular formula C62H90BNO16 and a molecular weight of 1116.20 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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate
• PubChem CID: 58369930
• Molecular Formula: C62H90BNO16
• Molecular Weight: 1116.20 g/mol
• Exact Mass: 1115.64
• 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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate
• SMILES: COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C3(C)COB(c4ccccc4)OC3)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C(CO)C(=O)C(C)CC(C)/C=C\C=C\C=C\1C
• InChI: InChI=1S/C62H90BNO16/c1-38-19-13-11-14-20-39(2)52(74-9)33-47-26-24-44(7)62(73,80-47)57(69)58(70)64-28-18-17-23-49(64)59(71)78-53(34-50(66)40(3)30-43(6)56(68)48(35-65)55(67)42(5)29-38)41(4)31-45-25-27-51(54(32-45)75-10)79-60(72)61(8)36-76-63(77-37-61)46-21-15-12-16-22-46/h11-16,19-22,30,38,40-42,44-45,47-49,51-54,56,65,68,73H,17-18,23-29,31-37H2,1-10H3/b14-11+,19-13-,39-20+,43-30+
• InChIKey: NBKRHOBDUIJYKV-PEWDTLEYSA-N
• XLogP: 6.77
• TPSA: 230.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.20
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate (CID 58369930) 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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate is COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C3(C)COB(c4ccccc4)OC3)C(OC)C2)CC(=O)C(C)/C=C(\C)C(O)C(CO)C(=O)C(C)CC(C)/C=C\C=C\C=C\1C.

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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate?

The InChIKey is NBKRHOBDUIJYKV-PEWDTLEYSA-N. The full InChI is InChI=1S/C62H90BNO16/c1-38-19-13-11-14-20-39(2)52(74-9)33-47-26-24-44(7)62(73,80-47)57(69)58(70)64-28-18-17-23-49(64)59(71)78-53(34-50(66)40(3)30-43(6)56(68)48(35-65)55(67)42(5)29-38)41(4)31-45-25-27-51(54(32-45)75-10)79-60(72)61(8)36-76-63(77-37-61)46-21-15-12-16-22-46/h11-16,19-22,30,38,40-42,44-45,47-49,51-54,56,65,68,73H,17-18,23-29,31-37H2,1-10H3/b14-11+,19-13-,39-20+,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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate has a molecular weight of 1116.20 g/mol, XLogP of 6.77, 9 rotatable bonds, 3 hydrogen bond donors, and 16 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] 5-methyl-2-phenyl-1,3,2-dioxaborinane-5-carboxylate is sourced from PubChem (CID 58369930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).