1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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

C59H92N6O7S2 — CID 162867342

About 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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 162867342) has the molecular formula C59H92N6O7S2 and a molecular weight of 1061.55 g/mol. Its IUPAC name is 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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: 162867342
• Molecular Formula: C59H92N6O7S2
• Molecular Weight: 1061.55 g/mol
• Exact Mass: 1060.65
• IUPAC Name: 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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)CC6(CCCC6)C6CCCC6C7C(CCCO)NCC(C)O)c5)cc4CO)CCC2C3CCC1C
• InChI: InChI=1S/C59H92N6O7S2/c1-35-11-17-42-39-24-37(13-18-43(42)46(48(60)27-39)33-73-74-34-52(35)65-58(61)62-3)15-20-55-40(31-67)26-41(72-55)16-12-38-14-19-53(69)56(25-38)71-32-54(70)50-28-45-51(64-50)29-59(21-4-5-22-59)47-9-6-8-44(47)57(45)49(10-7-23-66)63-30-36(2)68/h14,19,25-26,28,35-37,39,42-44,46-49,52,54,57,63-64,66-70H,4-13,15-18,20-24,27,29-34,60H2,1-3H3,(H3,61,62,65)
• InChIKey: CWSQOSSCLMCMBA-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 227.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1061.55
LogP ≤ 5	9.07
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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 162867342) is 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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)CC6(CCCC6)C6CCCC6C7C(CCCO)NCC(C)O)c5)cc4CO)CCC2C3CCC1C.

What is the InChIKey of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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 CWSQOSSCLMCMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H92N6O7S2/c1-35-11-17-42-39-24-37(13-18-43(42)46(48(60)27-39)33-73-74-34-52(35)65-58(61)62-3)15-20-55-40(31-67)26-41(72-55)16-12-38-14-19-53(69)56(25-38)71-32-54(70)50-28-45-51(64-50)29-59(21-4-5-22-59)47-9-6-8-44(47)57(45)49(10-7-23-66)63-30-36(2)68/h14,19,25-26,28,35-37,39,42-44,46-49,52,54,57,63-64,66-70H,4-13,15-18,20-24,27,29-34,60H2,1-3H3,(H3,61,62,65).

What are the key properties of 1-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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 1061.55 g/mol, XLogP of 9.07, 19 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-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-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 162867342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).