3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate

C54H74N3O7- — CID 162898530

About 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate

3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate (PubChem CID 162898530) has the molecular formula C54H74N3O7- and a molecular weight of 877.20 g/mol. Its IUPAC name is 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate.

Molecular Properties

• Compound Name: 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate
• PubChem CID: 162898530
• Molecular Formula: C54H74N3O7-
• Molecular Weight: 877.20 g/mol
• Exact Mass: 876.55
• IUPAC Name: 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(Cc3ccnc(N)c3)CC2Cc2ccc(-c3cc(O)cc([O-])c3Cc3ccccc3CC(C)C)[nH]2)C(O)C1
• InChI: InChI=1S/C54H75N3O7/c1-4-5-7-12-36-17-18-39(50(60)28-36)13-8-6-9-16-45(53(62)63)49(59)21-23-54(64)34-38(26-37-22-24-56-52(55)29-37)27-42(54)31-43-19-20-48(57-43)46-32-44(58)33-51(61)47(46)30-41-15-11-10-14-40(41)25-35(2)3/h10-11,14-15,17-20,22,24,29,32-33,35-36,38-39,42,45,49-50,57-61,64H,4-9,12-13,16,21,23,25-28,30-31,34H2,1-3H3,(H2,55,56)(H,62,63)/p-1
• InChIKey: MTMSAEGMKPAQLU-UHFFFAOYSA-M
• XLogP: 9.70
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.20
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate?

The IUPAC name of 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate (CID 162898530) is 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate.

What is the SMILES notation for 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate?

The canonical SMILES for 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(Cc3ccnc(N)c3)CC2Cc2ccc(-c3cc(O)cc([O-])c3Cc3ccccc3CC(C)C)[nH]2)C(O)C1.

What is the InChIKey of 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate?

The InChIKey is MTMSAEGMKPAQLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H75N3O7/c1-4-5-7-12-36-17-18-39(50(60)28-36)13-8-6-9-16-45(53(62)63)49(59)21-23-54(64)34-38(26-37-22-24-56-52(55)29-37)27-42(54)31-43-19-20-48(57-43)46-32-44(58)33-51(61)47(46)30-41-15-11-10-14-40(41)25-35(2)3/h10-11,14-15,17-20,22,24,29,32-33,35-36,38-39,42,45,49-50,57-61,64H,4-9,12-13,16,21,23,25-28,30-31,34H2,1-3H3,(H2,55,56)(H,62,63)/p-1.

What are the key properties of 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate?

3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate has a molecular weight of 877.20 g/mol, XLogP of 9.70, 24 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-[(2-amino-4-pyridinyl)methyl]-2-[4-carboxy-3-hydroxy-9-(6-hydroxy-4-pentylcyclohex-2-en-1-yl)nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxy-2-[[2-(2-methylpropyl)phenyl]methyl]phenolate is sourced from PubChem (CID 162898530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).