N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide

C63H106N2O17 — CID 10582127

About N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide

N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide (PubChem CID 10582127) has the molecular formula C63H106N2O17 and a molecular weight of 1163.54 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide
• PubChem CID: 10582127
• Molecular Formula: C63H106N2O17
• Molecular Weight: 1163.54 g/mol
• Exact Mass: 1162.75
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide
• SMILES: C/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(C(C)C(O)CCC(=O)NCc2ccc(CN)cc2)OC1=O
• InChI: InChI=1S/C63H106N2O17/c1-36-14-10-11-18-52(71)42(7)61(79)37(2)15-12-16-39(4)63(81)82-58(41(6)53(72)26-27-59(77)65-35-46-23-21-45(34-64)22-24-46)19-13-17-47(66)29-48(67)31-54(73)43(8)62(80)44(9)55(74)32-49(68)30-50(69)33-57(76)56(75)28-40(5)60(78)38(3)20-25-51(36)70/h10,13-14,16-17,20-25,28,36-38,41-44,47-58,60-62,66-76,78-80H,11-12,15,18-19,26-27,29-35,64H2,1-9H3,(H,65,77)/b14-10-,17-13-,25-20-,39-16-,40-28-
• InChIKey: HPNKNUKBTVVCIB-DOCGPLBZSA-N
• XLogP: 3.43
• TPSA: 364.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide (CID 10582127) is N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide is C/C1=C/CCC(C)C(O)C(C)C(O)CC/C=C\C(C)C(O)/C=C\C(C)C(O)/C(C)=C\C(O)C(O)CC(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)/C=C\CC(C(C)C(O)CCC(=O)NCc2ccc(CN)cc2)OC1=O.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide?

The InChIKey is HPNKNUKBTVVCIB-DOCGPLBZSA-N. The full InChI is InChI=1S/C63H106N2O17/c1-36-14-10-11-18-52(71)42(7)61(79)37(2)15-12-16-39(4)63(81)82-58(41(6)53(72)26-27-59(77)65-35-46-23-21-45(34-64)22-24-46)19-13-17-47(66)29-48(67)31-54(73)43(8)62(80)44(9)55(74)32-49(68)30-50(69)33-57(76)56(75)28-40(5)60(78)38(3)20-25-51(36)70/h10,13-14,16-17,20-25,28,36-38,41-44,47-58,60-62,66-76,78-80H,11-12,15,18-19,26-27,29-35,64H2,1-9H3,(H,65,77)/b14-10-,17-13-,25-20-,39-16-,40-28-.

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide?

N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide has a molecular weight of 1163.54 g/mol, XLogP of 3.43, 8 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-4-hydroxy-5-[(4E,22E,26E,30E,40E)-6,8,10,12,14,16,18,20,21,24,28,34,36-tridecahydroxy-11,13,23,25,29,35,37,41-octamethyl-42-oxo-1-oxacyclodotetraconta-4,22,26,30,40-pentaen-2-yl]hexanamide is sourced from PubChem (CID 10582127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).