1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine

C53H84N6O7S2 — CID 162840066

About 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine

1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine (PubChem CID 162840066) has the molecular formula C53H84N6O7S2 and a molecular weight of 981.42 g/mol. Its IUPAC name is 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine
• PubChem CID: 162840066
• Molecular Formula: C53H84N6O7S2
• Molecular Weight: 981.42 g/mol
• Exact Mass: 980.58
• IUPAC Name: 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine
• SMILES: C/N=C(\N)NC1CSSCC2CC(CCC1C)C(CCCCc1oc(CCc3ccc(O)c(OCC(O)c4cc5c([nH]4)CCC4CCCC4C5C(CCCO)NCC(C)O)c3)cc1CO)CC2N
• InChI: InChI=1S/C53H84N6O7S2/c1-32-13-16-37-23-39(30-67-68-31-47(32)59-53(55)56-3)43(54)25-36(37)8-4-5-12-50-38(28-61)24-40(66-50)18-14-34-15-20-48(63)51(22-34)65-29-49(64)46-26-42-44(58-46)19-17-35-9-6-10-41(35)52(42)45(11-7-21-60)57-27-33(2)62/h15,20,22,24,26,32-33,35-37,39,41,43,45,47,49,52,57-58,60-64H,4-14,16-19,21,23,25,27-31,54H2,1-3H3,(H3,55,56,59)
• InChIKey: KARJGCYECPMCRD-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 227.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.42
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

The IUPAC name of 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine (CID 162840066) is 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine.

What is the SMILES notation for 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

The canonical SMILES for 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine is C/N=C(\N)NC1CSSCC2CC(CCC1C)C(CCCCc1oc(CCc3ccc(O)c(OCC(O)c4cc5c([nH]4)CCC4CCCC4C5C(CCCO)NCC(C)O)c3)cc1CO)CC2N.

What is the InChIKey of 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

The InChIKey is KARJGCYECPMCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84N6O7S2/c1-32-13-16-37-23-39(30-67-68-31-47(32)59-53(55)56-3)43(54)25-36(37)8-4-5-12-50-38(28-61)24-40(66-50)18-14-34-15-20-48(63)51(22-34)65-29-49(64)46-26-42-44(58-46)19-17-35-9-6-10-41(35)52(42)45(11-7-21-60)57-27-33(2)62/h15,20,22,24,26,32-33,35-37,39,41,43,45,47,49,52,57-58,60-64H,4-14,16-19,21,23,25,27-31,54H2,1-3H3,(H3,55,56,59).

What are the key properties of 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine has a molecular weight of 981.42 g/mol, XLogP of 7.66, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-amino-11-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine is sourced from PubChem (CID 162840066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).