20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C50H62N3O6+ — CID 162793881

About 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 162793881) has the molecular formula C50H62N3O6+ and a molecular weight of 801.06 g/mol. Its IUPAC name is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

• Compound Name: 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• PubChem CID: 162793881
• Molecular Formula: C50H62N3O6+
• Molecular Weight: 801.06 g/mol
• Exact Mass: 800.46
• IUPAC Name: 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
• SMILES: CCCC(C(O)CC1=C[C+](C(C)CCCCO)C=N1)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1
• InChI: InChI=1S/C50H61N3O6/c1-4-10-43(46(56)28-40-25-39(31-53-40)32(2)11-8-9-20-54)38-23-34(21-33-18-19-52-50(51)24-33)22-36-15-17-42(35-12-6-5-7-13-35)44-30-48(58)49(59-3)27-37(44)14-16-41(55)29-47(57)45(36)26-38/h5-7,12-13,18-19,24-25,27,30-32,34,36,38,42-43,45-46,54,56H,4,8-11,14,16,20-23,26,28-29H2,1-3H3,(H2-,51,52,58)/p+1
• InChIKey: BIUMVIOQUJRXHV-UHFFFAOYSA-O
• XLogP: 8.39
• TPSA: 155.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.06
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The IUPAC name of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 162793881) is 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

What is the SMILES notation for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The canonical SMILES for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(C(O)CC1=C[C+](C(C)CCCCO)C=N1)C1CC(Cc2ccnc(N)c2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)CC(=O)C2C1.

What is the InChIKey of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

The InChIKey is BIUMVIOQUJRXHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H61N3O6/c1-4-10-43(46(56)28-40-25-39(31-53-40)32(2)11-8-9-20-54)38-23-34(21-33-18-19-52-50(51)24-33)22-36-15-17-42(35-12-6-5-7-13-35)44-30-48(58)49(59-3)27-37(44)14-16-41(55)29-47(57)45(36)26-38/h5-7,12-13,18-19,24-25,27,30-32,34,36,38,42-43,45-46,54,56H,4,8-11,14,16,20-23,26,28-29H2,1-3H3,(H2-,51,52,58)/p+1.

What are the key properties of 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?

20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 801.06 g/mol, XLogP of 8.39, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[(2-amino-4-pyridinyl)methyl]-7-hydroxy-18-[2-hydroxy-1-[4-(6-hydroxyhexan-2-yl)pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 162793881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).