1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine

C56H84N6O6S2 — CID 162834071

About 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine

1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine (PubChem CID 162834071) has the molecular formula C56H84N6O6S2 and a molecular weight of 1001.46 g/mol. Its IUPAC name is 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine
• PubChem CID: 162834071
• Molecular Formula: C56H84N6O6S2
• Molecular Weight: 1001.46 g/mol
• Exact Mass: 1000.59
• IUPAC Name: 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine
• SMILES: C/N=C(\N)N[C@@H]1CSSC[C@H]2C[C@H](CC[C@H]1C)[C@@H](CCCCc1oc(CCc3ccc(O)c(OC[C@H](O)c4cc5c([nH]4)[C@H]4C=C[C@@]6(CCC[C@@H]6C46CCCC6)[C@@H]5CNC[C@H](C)O)c3)cc1CO)C[C@H]2N
• InChI: InChI=1S/C56H84N6O6S2/c1-34-12-15-38-24-40(32-69-70-33-47(34)62-54(58)59-3)45(57)26-37(38)9-4-5-10-50-39(30-63)25-41(68-50)16-13-36-14-17-48(65)51(23-36)67-31-49(66)46-27-42-44(29-60-28-35(2)64)56-21-8-11-52(56)55(19-6-7-20-55)43(18-22-56)53(42)61-46/h14,17-18,22-23,25,27,34-35,37-38,40,43-45,47,49,52,60-61,63-66H,4-13,15-16,19-21,24,26,28-33,57H2,1-3H3,(H3,58,59,62)/t34-,35+,37+,38+,40-,43-,44-,45-,47-,49+,52-,56+/m1/s1
• InChIKey: HNBVHGUVYNWHLD-OOLIQMGISA-N
• XLogP: 9.17
• TPSA: 207.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1001.46
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

The IUPAC name of 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine (CID 162834071) is 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine.

What is the SMILES notation for 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

The canonical SMILES for 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine is C/N=C(\N)N[C@@H]1CSSC[C@H]2C[C@H](CC[C@H]1C)[C@@H](CCCCc1oc(CCc3ccc(O)c(OC[C@H](O)c4cc5c([nH]4)[C@H]4C=C[C@@]6(CCC[C@@H]6C46CCCC6)[C@@H]5CNC[C@H](C)O)c3)cc1CO)C[C@H]2N.

What is the InChIKey of 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

The InChIKey is HNBVHGUVYNWHLD-OOLIQMGISA-N. The full InChI is InChI=1S/C56H84N6O6S2/c1-34-12-15-38-24-40(32-69-70-33-47(34)62-54(58)59-3)45(57)26-37(38)9-4-5-10-50-39(30-63)25-41(68-50)16-13-36-14-17-48(65)51(23-36)67-31-49(66)46-27-42-44(29-60-28-35(2)64)56-21-8-11-52(56)55(19-6-7-20-55)43(18-22-56)53(42)61-46/h14,17-18,22-23,25,27,34-35,37-38,40,43-45,47,49,52,60-61,63-66H,4-13,15-16,19-21,24,26,28-33,57H2,1-3H3,(H3,58,59,62)/t34-,35+,37+,38+,40-,43-,44-,45-,47-,49+,52-,56+/m1/s1.

What are the key properties of 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine?

1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine has a molecular weight of 1001.46 g/mol, XLogP of 9.17, 18 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,6S,7R,10S,11S,13R)-13-amino-11-[4-[5-[2-[4-hydroxy-3-[(2R)-2-hydroxy-2-[(1R,2S,8S,10R)-2-[[[(2S)-2-hydroxypropyl]amino]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]butyl]-7-methyl-3,4-dithiabicyclo[8.3.1]tetradecan-6-yl]-2-methylguanidine is sourced from PubChem (CID 162834071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).