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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate

C45H64N3O7- — CID 163051021

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]-3-ethyl-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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate (PubChem CID 163051021) has the molecular formula C45H64N3O7- and a molecular weight of 759.02 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]-3-ethyl-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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate
• PubChem CID: 163051021
• Molecular Formula: C45H64N3O7-
• Molecular Weight: 759.02 g/mol
• Exact Mass: 758.47
• 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]-3-ethyl-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]2Cc2cc(CC)c(-c3cc([O-])cc(O)c3)[nH]2)[C@H](O)C1
• InChI: InChI=1S/C45H65N3O7/c1-3-5-7-10-29-13-14-33(41(52)21-29)11-8-6-9-12-39(44(53)54)40(51)15-17-45(55)28-31(19-30-16-18-47-42(46)22-30)20-35(45)26-36-23-32(4-2)43(48-36)34-24-37(49)27-38(50)25-34/h13-14,16,18,22-25,27,29,31,33,35,39-41,48-52,55H,3-12,15,17,19-21,26,28H2,1-2H3,(H2,46,47)(H,53,54)/p-1/t29-,31-,33-,35+,39+,40-,41-,45+/m1/s1
• InChIKey: YLVHYZAYOMHONS-NNSMPBCMSA-M
• XLogP: 7.47
• TPSA: 195.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.02
LogP ≤ 5	7.47
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]-3-ethyl-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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate (CID 163051021) 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]-3-ethyl-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]-3-ethyl-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]-3-ethyl-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]2Cc2cc(CC)c(-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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate?

The InChIKey is YLVHYZAYOMHONS-NNSMPBCMSA-M. The full InChI is InChI=1S/C45H65N3O7/c1-3-5-7-10-29-13-14-33(41(52)21-29)11-8-6-9-12-39(44(53)54)40(51)15-17-45(55)28-31(19-30-16-18-47-42(46)22-30)20-35(45)26-36-23-32(4-2)43(48-36)34-24-37(49)27-38(50)25-34/h13-14,16,18,22-25,27,29,31,33,35,39-41,48-52,55H,3-12,15,17,19-21,26,28H2,1-2H3,(H2,46,47)(H,53,54)/p-1/t29-,31-,33-,35+,39+,40-,41-,45+/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]-3-ethyl-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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate has a molecular weight of 759.02 g/mol, XLogP of 7.47, 21 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]-3-ethyl-1H-pyrrol-2-yl]-5-hydroxyphenolate is sourced from PubChem (CID 163051021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).