1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one

C55H64N3O8S2- — CID 162797751

About 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one

1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162797751) has the molecular formula C55H64N3O8S2- and a molecular weight of 959.26 g/mol. Its IUPAC name is 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

• Compound Name: 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
• PubChem CID: 162797751
• Molecular Formula: C55H64N3O8S2-
• Molecular Weight: 959.26 g/mol
• Exact Mass: 958.41
• IUPAC Name: 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
• SMILES: CNC1(c2cc(O)cc(C(Cc3ccc(O)c4c3CSSCC(C)(O)CNCO4)C(=O)CC(O)C(Cc3cc[n-]c3)Cc3ccc(O)c(OC)c3Cc3cccc4ccccc34)c2)CCCCC1
• InChI: InChI=1S/C55H64N3O8S2/c1-54(64)32-58-34-66-53-47(31-67-68-33-54)39(15-17-49(53)61)26-45(40-24-42(28-43(59)25-40)55(56-2)19-7-4-8-20-55)51(63)29-50(62)41(22-35-18-21-57-30-35)23-38-14-16-48(60)52(65-3)46(38)27-37-12-9-11-36-10-5-6-13-44(36)37/h5-6,9-18,21,24-25,28,30,41,45,50,56,58-62,64H,4,7-8,19-20,22-23,26-27,29,31-34H2,1-3H3/q-1
• InChIKey: FQMVMWJDBMAHML-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 174.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.26
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

The IUPAC name of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one (CID 162797751) is 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one.

What is the SMILES notation for 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

The canonical SMILES for 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is CNC1(c2cc(O)cc(C(Cc3ccc(O)c4c3CSSCC(C)(O)CNCO4)C(=O)CC(O)C(Cc3cc[n-]c3)Cc3ccc(O)c(OC)c3Cc3cccc4ccccc34)c2)CCCCC1.

What is the InChIKey of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

The InChIKey is FQMVMWJDBMAHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N3O8S2/c1-54(64)32-58-34-66-53-47(31-67-68-33-54)39(15-17-49(53)61)26-45(40-24-42(28-43(59)25-40)55(56-2)19-7-4-8-20-55)51(63)29-50(62)41(22-35-18-21-57-30-35)23-38-14-16-48(60)52(65-3)46(38)27-37-12-9-11-36-10-5-6-13-44(36)37/h5-6,9-18,21,24-25,28,30,41,45,50,56,58-62,64H,4,7-8,19-20,22-23,26-27,29,31-34H2,1-3H3/q-1.

What are the key properties of 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one?

1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 959.26 g/mol, XLogP of 9.21, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162797751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).