3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

C58H75N4O7- — CID 162797518

About 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate

3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (PubChem CID 162797518) has the molecular formula C58H75N4O7- and a molecular weight of 940.26 g/mol. Its IUPAC name is 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

Molecular Properties

• Compound Name: 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
• PubChem CID: 162797518
• Molecular Formula: C58H75N4O7-
• Molecular Weight: 940.26 g/mol
• Exact Mass: 939.56
• IUPAC Name: 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C58H76N4O7/c1-3-4-8-15-39-22-23-43(52(64)29-39)20-13-7-14-21-48(57(67)68)53(65)32-45(37-60-2)58(69)36-41(26-40-24-25-61-55(59)30-40)27-44(58)31-46-33-49(42-18-11-6-12-19-42)56(62-46)51-34-47(63)35-54(66)50(51)28-38-16-9-5-10-17-38/h5-6,9-12,16-19,22-25,30,33-35,39,41,43-45,48,52-53,60,62-66,69H,3-4,7-8,13-15,20-21,26-29,31-32,36-37H2,1-2H3,(H2,59,61)(H,67,68)/p-1/t39-,41-,43-,44+,45+,48+,52-,53-,58+/m1/s1
• InChIKey: JINZSJPOZHWEAU-RYKKVVMASA-M
• XLogP: 9.61
• TPSA: 208.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.26
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The IUPAC name of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate (CID 162797518) is 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate.

What is the SMILES notation for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The canonical SMILES for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)C[C@@H](CNC)[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2cc(-c3ccccc3)c(-c3cc(O)cc([O-])c3Cc3ccccc3)[nH]2)[C@H](O)C1.

What is the InChIKey of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

The InChIKey is JINZSJPOZHWEAU-RYKKVVMASA-M. The full InChI is InChI=1S/C58H76N4O7/c1-3-4-8-15-39-22-23-43(52(64)29-39)20-13-7-14-21-48(57(67)68)53(65)32-45(37-60-2)58(69)36-41(26-40-24-25-61-55(59)30-40)27-44(58)31-46-33-49(42-18-11-6-12-19-42)56(62-46)51-34-47(63)35-54(66)50(51)28-38-16-9-5-10-17-38/h5-6,9-12,16-19,22-25,30,33-35,39,41,43-45,48,52-53,60,62-66,69H,3-4,7-8,13-15,20-21,26-29,31-32,36-37H2,1-2H3,(H2,59,61)(H,67,68)/p-1/t39-,41-,43-,44+,45+,48+,52-,53-,58+/m1/s1.

What are the key properties of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate?

3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate has a molecular weight of 940.26 g/mol, XLogP of 9.61, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(2S,4R,5S)-5-carboxy-4-hydroxy-10-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]-1-(methylamino)decan-2-yl]-2-hydroxycyclopentyl]methyl]-3-phenyl-1H-pyrrol-2-yl]-2-benzyl-5-hydroxyphenolate is sourced from PubChem (CID 162797518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).