1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine

C50H78N6O6 — CID 163060011

About 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine

1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine (PubChem CID 163060011) has the molecular formula C50H78N6O6 and a molecular weight of 859.21 g/mol. Its IUPAC name is 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine
• PubChem CID: 163060011
• Molecular Formula: C50H78N6O6
• Molecular Weight: 859.21 g/mol
• Exact Mass: 858.60
• IUPAC Name: 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine
• SMILES: C/N=C(\N)NCC(C)CCC1C2CCC(CCc3oc(CCc4ccc(O)c(OCC(O)c5cc6c([nH]5)CCC5CCCC5C6CNCC(C)O)c4)cc3CO)CC1CC(N)C2
• InChI: InChI=1S/C50H78N6O6/c1-30(25-55-50(52)53-3)7-15-40-35-12-8-32(19-36(40)22-38(51)21-35)11-18-48-37(28-57)23-39(62-48)14-9-33-10-17-46(59)49(20-33)61-29-47(60)45-24-42-43(27-54-26-31(2)58)41-6-4-5-34(41)13-16-44(42)56-45/h10,17,20,23-24,30-32,34-36,38,40-41,43,47,54,56-60H,4-9,11-16,18-19,21-22,25-29,51H2,1-3H3,(H3,52,53,55)
• InChIKey: XMZLPSQHWDVOQA-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 207.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.21
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine?

The IUPAC name of 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine (CID 163060011) is 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine.

What is the SMILES notation for 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine?

The canonical SMILES for 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine is C/N=C(\N)NCC(C)CCC1C2CCC(CCc3oc(CCc4ccc(O)c(OCC(O)c5cc6c([nH]5)CCC5CCCC5C6CNCC(C)O)c4)cc3CO)CC1CC(N)C2.

What is the InChIKey of 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine?

The InChIKey is XMZLPSQHWDVOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78N6O6/c1-30(25-55-50(52)53-3)7-15-40-35-12-8-32(19-36(40)22-38(51)21-35)11-18-48-37(28-57)23-39(62-48)14-9-33-10-17-46(59)49(20-33)61-29-47(60)45-24-42-43(27-54-26-31(2)58)41-6-4-5-34(41)13-16-44(42)56-45/h10,17,20,23-24,30-32,34-36,38,40-41,43,47,54,56-60H,4-9,11-16,18-19,21-22,25-29,51H2,1-3H3,(H3,52,53,55).

What are the key properties of 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine?

1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine has a molecular weight of 859.21 g/mol, XLogP of 6.77, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-amino-3-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-10-bicyclo[4.3.1]decanyl]-2-methylbutyl]-2-methylguanidine is sourced from PubChem (CID 163060011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).