3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate

C43H60N3O7- — CID 162893078

About 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate

3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate (PubChem CID 162893078) has the molecular formula C43H60N3O7- and a molecular weight of 730.97 g/mol. Its IUPAC name is 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate.

Molecular Properties

• Compound Name: 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate
• PubChem CID: 162893078
• Molecular Formula: C43H60N3O7-
• Molecular Weight: 730.97 g/mol
• Exact Mass: 730.44
• IUPAC Name: 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate
• SMILES: CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2ccc(-c3cc([O-])cc(O)c3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C43H61N3O7/c1-2-3-5-8-28-11-12-31(40(50)21-28)9-6-4-7-10-37(42(51)52)39(49)15-17-43(53)27-30(19-29-16-18-45-41(44)22-29)20-33(43)25-34-13-14-38(46-34)32-23-35(47)26-36(48)24-32/h11-14,16,18,22-24,26,28,30-31,33,37,39-40,46-50,53H,2-10,15,17,19-21,25,27H2,1H3,(H2,44,45)(H,51,52)/p-1/t28-,30-,31-,33+,37+,39-,40-,43+/m1/s1
• InChIKey: CLHWUHNVZVIAHM-JQUZHBGHSA-M
• XLogP: 6.91
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.97
LogP ≤ 5	6.91
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-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate?

The IUPAC name of 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate (CID 162893078) is 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate.

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

The canonical SMILES for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate is CCCCC[C@@H]1C=C[C@@H](CCCCC[C@H](C(=O)O)[C@H](O)CC[C@]2(O)C[C@H](Cc3ccnc(N)c3)C[C@H]2Cc2ccc(-c3cc([O-])cc(O)c3)[nH]2)[C@H](O)C1.

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

The InChIKey is CLHWUHNVZVIAHM-JQUZHBGHSA-M. The full InChI is InChI=1S/C43H61N3O7/c1-2-3-5-8-28-11-12-31(40(50)21-28)9-6-4-7-10-37(42(51)52)39(49)15-17-43(53)27-30(19-29-16-18-45-41(44)22-29)20-33(43)25-34-13-14-38(46-34)32-23-35(47)26-36(48)24-32/h11-14,16,18,22-24,26,28,30-31,33,37,39-40,46-50,53H,2-10,15,17,19-21,25,27H2,1H3,(H2,44,45)(H,51,52)/p-1/t28-,30-,31-,33+,37+,39-,40-,43+/m1/s1.

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

3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate has a molecular weight of 730.97 g/mol, XLogP of 6.91, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(1S,2S,4S)-4-[(2-amino-4-pyridinyl)methyl]-2-[(3R,4S)-4-carboxy-3-hydroxy-9-[(1R,4S,6R)-6-hydroxy-4-pentylcyclohex-2-en-1-yl]nonyl]-2-hydroxycyclopentyl]methyl]-1H-pyrrol-2-yl]-5-hydroxyphenolate is sourced from PubChem (CID 162893078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).