6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one

C55H67N3O8 — CID 162797610

About 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one

6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 162797610) has the molecular formula C55H67N3O8 and a molecular weight of 898.15 g/mol. Its IUPAC name is 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

• Compound Name: 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
• PubChem CID: 162797610
• Molecular Formula: C55H67N3O8
• Molecular Weight: 898.15 g/mol
• Exact Mass: 897.49
• IUPAC Name: 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
• SMILES: CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OCNCC(C)O)c2)c2cc(O)cc(C3(NC)CCCCC3)c2)ccc(O)c1OC
• InChI: InChI=1S/C55H67N3O8/c1-5-38-14-15-39-11-7-8-12-45(39)46(38)30-48-40(16-18-50(62)54(48)65-4)26-42(23-37-19-22-57-33-37)51(63)31-52(64)47(24-36-13-17-49(61)53(25-36)66-34-58-32-35(2)59)41-27-43(29-44(60)28-41)55(56-3)20-9-6-10-21-55/h7-8,11-19,22,25,27-29,33,35,42,47,51,56-63H,5-6,9-10,20-21,23-24,26,30-32,34H2,1-4H3
• InChIKey: BJZCZYLLVDSMCU-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 176.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.15
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The IUPAC name of 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one (CID 162797610) is 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

What is the SMILES notation for 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The canonical SMILES for 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one is CCc1ccc2ccccc2c1Cc1c(CC(Cc2cc[nH]c2)C(O)CC(=O)C(Cc2ccc(O)c(OCNCC(C)O)c2)c2cc(O)cc(C3(NC)CCCCC3)c2)ccc(O)c1OC.

What is the InChIKey of 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The InChIKey is BJZCZYLLVDSMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67N3O8/c1-5-38-14-15-39-11-7-8-12-45(39)46(38)30-48-40(16-18-50(62)54(48)65-4)26-42(23-37-19-22-57-33-37)51(63)31-52(64)47(24-36-13-17-49(61)53(25-36)66-34-58-32-35(2)59)41-27-43(29-44(60)28-41)55(56-3)20-9-6-10-21-55/h7-8,11-19,22,25,27-29,33,35,42,47,51,56-63H,5-6,9-10,20-21,23-24,26,30-32,34H2,1-4H3.

What are the key properties of 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 898.15 g/mol, XLogP of 8.88, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 162797610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).