1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one

C53H60N3O8- — CID 162795117

About 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one

1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one (PubChem CID 162795117) has the molecular formula C53H60N3O8- and a molecular weight of 867.08 g/mol. Its IUPAC name is 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one.

Molecular Properties

• Compound Name: 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one
• PubChem CID: 162795117
• Molecular Formula: C53H60N3O8-
• Molecular Weight: 867.08 g/mol
• Exact Mass: 866.44
• IUPAC Name: 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one
• SMILES: CC(C)CCCOc1cc(CCC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(c3ccnc(Nc4ccc5cc(O)ccc5c4)c3)CCCC2Cc2ccc[n-]2)cc(O)c1O
• InChI: InChI=1S/C53H60N3O8/c1-33(2)7-5-25-63-48-28-34(27-47(61)51(48)62)11-18-44(58)50(45(59)19-14-35-15-20-46(60)52-43(35)10-6-26-64-52)53(22-3-8-38(53)31-40-9-4-23-54-40)39-21-24-55-49(32-39)56-41-16-12-37-30-42(57)17-13-36(37)29-41/h4,9,12-13,15-17,20-21,23-24,27-30,32-33,38,45,50,57,59-62H,3,5-8,10-11,14,18-19,22,25-26,31H2,1-2H3,(H,55,56)/q-1
• InChIKey: POASUBSRHADIFV-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 175.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.08
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one?

The IUPAC name of 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one (CID 162795117) is 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one.

What is the SMILES notation for 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one?

The canonical SMILES for 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one is CC(C)CCCOc1cc(CCC(=O)C(C(O)CCc2ccc(O)c3c2CCCO3)C2(c3ccnc(Nc4ccc5cc(O)ccc5c4)c3)CCCC2Cc2ccc[n-]2)cc(O)c1O.

What is the InChIKey of 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one?

The InChIKey is POASUBSRHADIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60N3O8/c1-33(2)7-5-25-63-48-28-34(27-47(61)51(48)62)11-18-44(58)50(45(59)19-14-35-15-20-46(60)52-43(35)10-6-26-64-52)53(22-3-8-38(53)31-40-9-4-23-54-40)39-21-24-55-49(32-39)56-41-16-12-37-30-42(57)17-13-36(37)29-41/h4,9,12-13,15-17,20-21,23-24,27-30,32-33,38,45,50,57,59-62H,3,5-8,10-11,14,18-19,22,25-26,31H2,1-2H3,(H,55,56)/q-1.

What are the key properties of 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one?

1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one has a molecular weight of 867.08 g/mol, XLogP of 9.99, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-dihydroxy-5-(4-methylpentoxy)phenyl]-5-hydroxy-7-(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)-4-[1-[2-[(6-hydroxynaphthalen-2-yl)amino]-4-pyridinyl]-2-(pyrrol-1-id-2-ylmethyl)cyclopentyl]heptan-3-one is sourced from PubChem (CID 162795117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).