2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine

C67H100N6O6S2 — CID 162882615

About 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine

2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine (PubChem CID 162882615) has the molecular formula C67H100N6O6S2 and a molecular weight of 1149.71 g/mol. Its IUPAC name is 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine.

Molecular Properties

• Compound Name: 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine
• PubChem CID: 162882615
• Molecular Formula: C67H100N6O6S2
• Molecular Weight: 1149.71 g/mol
• Exact Mass: 1148.71
• IUPAC Name: 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine
• SMILES: CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCC5CCC6C7CSSCC(/N=C(\N)NC8CCCC9(CCCC9)C8)C(C)CCC6C(C5)CC7N)o4)ccc3O)[nH]c2C2C=CC13CCCC3C21CCCC1
• InChI: InChI=1S/C67H100N6O6S2/c1-41-11-17-49-45-29-43(13-18-50(49)52(55(68)32-45)39-80-81-40-57(41)73-64(69)71-47-9-7-24-65(34-47)22-3-4-23-65)15-20-60-46(37-74)31-48(79-60)16-12-44-14-19-58(76)61(30-44)78-38-59(77)56-33-51-54(36-70-35-42(2)75)67-27-8-10-62(67)66(25-5-6-26-66)53(21-28-67)63(51)72-56/h14,19,21,28,30-31,33,41-43,45,47,49-50,52-55,57,59,62,70,72,74-77H,3-13,15-18,20,22-27,29,32,34-40,68H2,1-2H3,(H3,69,71,73)
• InChIKey: DOPUCDHIHJWODJ-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 207.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.71
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine?

The IUPAC name of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine (CID 162882615) is 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine.

What is the SMILES notation for 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine?

The canonical SMILES for 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine is CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCC5CCC6C7CSSCC(/N=C(\N)NC8CCCC9(CCCC9)C8)C(C)CCC6C(C5)CC7N)o4)ccc3O)[nH]c2C2C=CC13CCCC3C21CCCC1.

What is the InChIKey of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine?

The InChIKey is DOPUCDHIHJWODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H100N6O6S2/c1-41-11-17-49-45-29-43(13-18-50(49)52(55(68)32-45)39-80-81-40-57(41)73-64(69)71-47-9-7-24-65(34-47)22-3-4-23-65)15-20-60-46(37-74)31-48(79-60)16-12-44-14-19-58(76)61(30-44)78-38-59(77)56-33-51-54(36-70-35-42(2)75)67-27-8-10-62(67)66(25-5-6-26-66)53(21-28-67)63(51)72-56/h14,19,21,28,30-31,33,41-43,45,47,49-50,52-55,57,59,62,70,72,74-77H,3-13,15-18,20,22-27,29,32,34-40,68H2,1-2H3,(H3,69,71,73).

What are the key properties of 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine?

2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine has a molecular weight of 1149.71 g/mol, XLogP of 12.29, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-amino-16-[2-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[2-[(2-hydroxypropylamino)methyl]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]-1-spiro[4.5]decan-9-ylguanidine is sourced from PubChem (CID 162882615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).