(4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one

C39H52N4O7 — CID 163101158

About (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one

(4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one (PubChem CID 163101158) has the molecular formula C39H52N4O7 and a molecular weight of 688.87 g/mol. Its IUPAC name is (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one.

Molecular Properties

• Compound Name: (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
• PubChem CID: 163101158
• Molecular Formula: C39H52N4O7
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.38
• IUPAC Name: (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
• SMILES: C/N=C1\NC#CC[C@@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)/C=C/CCc2cc(c(O)c(O[C@]3(CNC)CC[C@@H](C[C@H](O)OC)C3)c2)N1
• InChI: InChI=1S/C39H52N4O7/c1-40-25-38(17-15-28(23-38)22-35(46)49-4)50-33-20-26-9-5-6-12-34(45)39(24-27-13-14-31(44)32(21-27)48-3)16-7-10-29(39)11-8-18-42-37(41-2)43-30(19-26)36(33)47/h6,12-14,19-21,28-29,35,40,44,46-47H,5,7,9-11,15-17,22-25H2,1-4H3,(H2,41,42,43)/b12-6+/t28-,29-,35+,38+,39+/m0/s1
• InChIKey: QEXHGYYXBHCFEC-ZAUYALJVSA-N
• XLogP: 5.04
• TPSA: 153.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The IUPAC name of (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one (CID 163101158) is (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one.

What is the SMILES notation for (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The canonical SMILES for (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one is C/N=C1\NC#CC[C@@H]2CCC[C@]2(Cc2ccc(O)c(OC)c2)C(=O)/C=C/CCc2cc(c(O)c(O[C@]3(CNC)CC[C@@H](C[C@H](O)OC)C3)c2)N1.

What is the InChIKey of (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

The InChIKey is QEXHGYYXBHCFEC-ZAUYALJVSA-N. The full InChI is InChI=1S/C39H52N4O7/c1-40-25-38(17-15-28(23-38)22-35(46)49-4)50-33-20-26-9-5-6-12-34(45)39(24-27-13-14-31(44)32(21-27)48-3)16-7-10-29(39)11-8-18-42-37(41-2)43-30(19-26)36(33)47/h6,12-14,19-21,28-29,35,40,44,46-47H,5,7,9-11,15-17,22-25H2,1-4H3,(H2,41,42,43)/b12-6+/t28-,29-,35+,38+,39+/m0/s1.

What are the key properties of (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one?

(4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one has a molecular weight of 688.87 g/mol, XLogP of 5.04, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,7R,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one is sourced from PubChem (CID 163101158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).