6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol

C₄₂H₆₅N₅O₁₂ — CID 177196120

About 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol

6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 177196120) has the molecular formula C₄₂H₆₅N₅O₁₂ and a molecular weight of 832.00 g/mol. Its IUPAC name is 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol
• PubChem CID: 177196120
• Molecular Formula: C₄₂H₆₅N₅O₁₂
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.46
• IUPAC Name: 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol
• SMILES: Cc1cc(CNCC(O)C(O)C(O)C(O)CO)c(O)c(CN2CCCCN(Cc3cc(C)cc(CNCC(O)C(O)C(O)C(O)CO)c3O)Cc3cccc(n3)CC2)c1
• InChI: InChI=1S/C42H65N5O12/c1-25-12-27(16-43-18-33(50)39(56)41(58)35(52)23-48)37(54)29(14-25)20-46-9-3-4-10-47(22-32-7-5-6-31(45-32)8-11-46)21-30-15-26(2)13-28(38(30)55)17-44-19-34(51)40(57)42(59)36(53)24-49/h5-7,12-15,33-36,39-44,48-59H,3-4,8-11,16-24H2,1-2H3
• InChIKey: CCIFDEBMJHWABZ-UHFFFAOYSA-N
• XLogP: -2.00
• TPSA: 286.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol?

The IUPAC name of 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol (CID 177196120) is 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol?

The canonical SMILES for 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol is Cc1cc(CNCC(O)C(O)C(O)C(O)CO)c(O)c(CN2CCCCN(Cc3cc(C)cc(CNCC(O)C(O)C(O)C(O)CO)c3O)Cc3cccc(n3)CC2)c1.

What is the InChIKey of 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol?

The InChIKey is CCIFDEBMJHWABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H65N5O12/c1-25-12-27(16-43-18-33(50)39(56)41(58)35(52)23-48)37(54)29(14-25)20-46-9-3-4-10-47(22-32-7-5-6-31(45-32)8-11-46)21-30-15-26(2)13-28(38(30)55)17-44-19-34(51)40(57)42(59)36(53)24-49/h5-7,12-15,33-36,39-44,48-59H,3-4,8-11,16-24H2,1-2H3.

What are the key properties of 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol?

6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 832.00 g/mol, XLogP of -2.00, 20 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-hydroxy-3-[[3-[[2-hydroxy-5-methyl-3-[(2,3,4,5,6-pentahydroxyhexylamino)methyl]phenyl]methyl]-3,8,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-8-yl]methyl]-5-methylphenyl]methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 177196120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177196120 — identifiers, structure, computed properties (public domain)

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