1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine

C60H91N7O6S2 — CID 162837803

About 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine

1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine (PubChem CID 162837803) has the molecular formula C60H91N7O6S2 and a molecular weight of 1070.56 g/mol. Its IUPAC name is 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine
• PubChem CID: 162837803
• Molecular Formula: C60H91N7O6S2
• Molecular Weight: 1070.56 g/mol
• Exact Mass: 1069.65
• IUPAC Name: 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine
• SMILES: C/N=C(\N)NC1CSSCC2C(N)CC3CC(CCc4oc(CCc5ccc(O)c(OCC(O)c6cc7c([nH]6)C6C=CC8(CCCC8C68CCCC8)C7C(CNC)NCC(C)O)c5)cc4CO)CCC2C3CCC1C
• InChI: InChI=1S/C60H91N7O6S2/c1-35-9-15-42-39-24-37(11-16-43(42)45(47(61)27-39)33-74-75-34-50(35)67-58(62)64-4)13-18-53-40(31-68)26-41(73-53)14-10-38-12-17-51(70)54(25-38)72-32-52(71)48-28-44-56(49(30-63-3)65-29-36(2)69)60-22-7-8-55(60)59(20-5-6-21-59)46(19-23-60)57(44)66-48/h12,17,19,23,25-26,28,35-37,39,42-43,45-47,49-50,52,55-56,63,65-66,68-71H,5-11,13-16,18,20-22,24,27,29-34,61H2,1-4H3,(H3,62,64,67)
• InChIKey: MIULOFBGITVAFZ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 219.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1070.56
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine?

The IUPAC name of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine (CID 162837803) is 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine.

What is the SMILES notation for 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine?

The canonical SMILES for 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine is C/N=C(\N)NC1CSSCC2C(N)CC3CC(CCc4oc(CCc5ccc(O)c(OCC(O)c6cc7c([nH]6)C6C=CC8(CCCC8C68CCCC8)C7C(CNC)NCC(C)O)c5)cc4CO)CCC2C3CCC1C.

What is the InChIKey of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine?

The InChIKey is MIULOFBGITVAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H91N7O6S2/c1-35-9-15-42-39-24-37(11-16-43(42)45(47(61)27-39)33-74-75-34-50(35)67-58(62)64-4)13-18-53-40(31-68)26-41(73-53)14-10-38-12-17-51(70)54(25-38)72-32-52(71)48-28-44-56(49(30-63-3)65-29-36(2)69)60-22-7-8-55(60)59(20-5-6-21-59)46(19-23-60)57(44)66-48/h12,17,19,23,25-26,28,35-37,39,42-43,45-47,49-50,52,55-56,63,65-66,68-71H,5-11,13-16,18,20-22,24,27,29-34,61H2,1-4H3,(H3,62,64,67).

What are the key properties of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine?

1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine has a molecular weight of 1070.56 g/mol, XLogP of 9.00, 18 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[1-(2-hydroxypropylamino)-2-(methylamino)ethyl]spiro[6-azatetracyclo[6.5.2.01,10.03,7]pentadeca-3(7),4,14-triene-9,1'-cyclopentane]-5-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]ethyl]-5-methyl-8,9-dithiatricyclo[9.7.0.02,14]octadecan-6-yl]-2-methylguanidine is sourced from PubChem (CID 162837803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).