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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

C56H70N3O7- — CID 162797510

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (PubChem CID 162797510) has the molecular formula C56H70N3O7- and a molecular weight of 897.19 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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
• PubChem CID: 162797510
• Molecular Formula: C56H70N3O7-
• Molecular Weight: 897.19 g/mol
• Exact Mass: 896.52
• 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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
• SMILES: CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(Cc3ccnc(N)c3)CC2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[nH]2)C(O)C1
• InChI: InChI=1S/C56H71N3O7/c1-2-3-7-14-38-21-22-42(51(62)30-38)19-12-6-13-20-46(55(64)65)50(61)23-25-56(66)36-40(27-39-24-26-58-53(57)31-39)28-43(56)32-44-33-47(41-17-10-5-11-18-41)54(59-44)49-34-45(60)35-52(63)48(49)29-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,24,26,31,33-35,38,40,42-43,46,50-51,59-63,66H,2-3,6-7,12-14,19-20,23,25,27-30,32,36H2,1H3,(H2,57,58)(H,64,65)/p-1
• InChIKey: WATCRCPPXNEFRG-UHFFFAOYSA-M
• XLogP: 10.16
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.19
LogP ≤ 5	10.16
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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (CID 162797510) 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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is CCCCCC1C=CC(CCCCCC(C(=O)O)C(O)CCC2(O)CC(Cc3ccnc(N)c3)CC2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The InChIKey is WATCRCPPXNEFRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H71N3O7/c1-2-3-7-14-38-21-22-42(51(62)30-38)19-12-6-13-20-46(55(64)65)50(61)23-25-56(66)36-40(27-39-24-26-58-53(57)31-39)28-43(56)32-44-33-47(41-17-10-5-11-18-41)54(59-44)49-34-45(60)35-52(63)48(49)29-37-15-8-4-9-16-37/h4-5,8-11,15-18,21-22,24,26,31,33-35,38,40,42-43,46,50-51,59-63,66H,2-3,6-7,12-14,19-20,23,25,27-30,32,36H2,1H3,(H2,57,58)(H,64,65)/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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate has a molecular weight of 897.19 g/mol, XLogP of 10.16, 23 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]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is sourced from PubChem (CID 162797510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).