13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C41H52N3O5- — CID 162941352

About 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 162941352) has the molecular formula C41H52N3O5- and a molecular weight of 666.88 g/mol. Its IUPAC name is 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

• Compound Name: 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
• PubChem CID: 162941352
• Molecular Formula: C41H52N3O5-
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.39
• IUPAC Name: 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
• SMILES: CCC1C#CC2C=CC(c3ccc(O)c(OC(CO)CC(c4ccnc(N)c4)C4(c5ccc[n-]5)CCCC4)c3)CC(O)C2C(O)CCCC1
• InChI: InChI=1S/C41H52N3O5/c1-2-27-8-3-4-9-35(47)40-28(12-11-27)13-14-29(22-36(40)48)30-15-16-34(46)37(23-30)49-32(26-45)25-33(31-17-21-44-39(42)24-31)41(18-5-6-19-41)38-10-7-20-43-38/h7,10,13-17,20-21,23-24,27-29,32-33,35-36,40,45-48H,2-6,8-9,18-19,22,25-26H2,1H3,(H2,42,44)/q-1
• InChIKey: CLEDLUDJXHYDRS-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 143.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

The IUPAC name of 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 162941352) is 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

What is the SMILES notation for 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

The canonical SMILES for 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CCC1C#CC2C=CC(c3ccc(O)c(OC(CO)CC(c4ccnc(N)c4)C4(c5ccc[n-]5)CCCC4)c3)CC(O)C2C(O)CCCC1.

What is the InChIKey of 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

The InChIKey is CLEDLUDJXHYDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N3O5/c1-2-27-8-3-4-9-35(47)40-28(12-11-27)13-14-29(22-36(40)48)30-15-16-34(46)37(23-30)49-32(26-45)25-33(31-17-21-44-39(42)24-31)41(18-5-6-19-41)38-10-7-20-43-38/h7,10,13-17,20-21,23-24,27-29,32-33,35-36,40,45-48H,2-6,8-9,18-19,22,25-26H2,1H3,(H2,42,44)/q-1.

What are the key properties of 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?

13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 666.88 g/mol, XLogP of 6.35, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-4-(1-pyrrol-1-id-2-ylcyclopentyl)butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 162941352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).