3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid

C96H156Cl3N5O42 — CID 163149101

About 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid

3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid (PubChem CID 163149101) has the molecular formula C96H156Cl3N5O42 and a molecular weight of 2158.66 g/mol. Its IUPAC name is 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid
• PubChem CID: 163149101
• Molecular Formula: C96H156Cl3N5O42
• Molecular Weight: 2158.66 g/mol
• Exact Mass: 2155.93
• IUPAC Name: 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid
• SMILES: CC1CCC(O)CC(O)CC(O)CC=CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(C)OC2CC(OC(=O)C3=C(N)C(C(=O)O)N(O)C=C3)C(NC(=O)c3c(Cl)c(Cl)c(Cl)n3C)C(C)O2)C(C)C2OC2C(O)CCCC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC1OC1OC(C)C(OC3OC(C)C(O)C(OC4CC(O)C(O)C(C)O4)C3O)C(OC3CC(O)C(N)C(C)O3)C1OC1OC(C)C(O)C(O)C1O)O2
• InChI: InChI=1S/C96H156Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,72-88,93-95,105-114,116-124,129-130H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127)
• InChIKey: MRODMDQXDAFRMZ-UHFFFAOYSA-N
• XLogP: -1.89
• TPSA: 736.56 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 45
• Rotatable Bonds: 23
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2158.66
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid?

The IUPAC name of 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid (CID 163149101) is 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid.

What is the SMILES notation for 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid?

The canonical SMILES for 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid is CC1CCC(O)CC(O)CC(O)CC=CC(=O)OC(C(C)C(O)C(C)C(O)C(C)C(C)OC2CC(OC(=O)C3=C(N)C(C(=O)O)N(O)C=C3)C(NC(=O)c3c(Cl)c(Cl)c(Cl)n3C)C(C)O2)C(C)C2OC2C(O)CCCC(O)C(C)C(O)CC(O)C(C)C2CC(O)C(O)C(O)(CC1OC1OC(C)C(OC3OC(C)C(O)C(OC4CC(O)C(O)C(C)O4)C3O)C(OC3CC(O)C(N)C(C)O3)C1OC1OC(C)C(O)C(O)C1O)O2.

What is the InChIKey of 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid?

The InChIKey is MRODMDQXDAFRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H156Cl3N5O42/c1-34-22-23-49(106)27-50(107)26-48(105)18-16-21-62(115)140-81(39(6)74(117)38(5)73(116)35(2)41(8)131-65-32-60(138-92(128)51-24-25-104(130)72(69(51)101)91(126)127)70(43(10)133-65)102-90(125)71-66(97)67(98)89(99)103(71)15)40(7)82-84(143-82)53(109)20-17-19-52(108)36(3)54(110)28-55(111)37(4)59-29-58(114)88(124)96(129,146-59)33-61(34)139-95-87(145-93-79(122)78(121)76(119)45(12)135-93)86(142-63-30-56(112)68(100)42(9)132-63)83(47(14)137-95)144-94-80(123)85(77(120)46(13)136-94)141-64-31-57(113)75(118)44(11)134-64/h16,21,24-25,34-50,52-61,63-65,68,70,72-88,93-95,105-114,116-124,129-130H,17-20,22-23,26-33,100-101H2,1-15H3,(H,102,125)(H,126,127).

What are the key properties of 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid?

3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid has a molecular weight of 2158.66 g/mol, XLogP of -1.89, 23 rotatable bonds, 25 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[6-[7-[30-[4-(5-amino-4-hydroxy-6-methyloxan-2-yl)oxy-5-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5,7,11,22,24,26,32,33,34-decahydroxy-2,6,15,29-tetramethyl-18-oxo-13,17,36-trioxatricyclo[30.3.1.012,14]hexatriacont-19-en-16-yl]-4,6-dihydroxy-3,5-dimethyloctan-2-yl]oxy-2-methyl-3-[(3,4,5-trichloro-1-methylpyrrole-2-carbonyl)amino]oxan-4-yl]oxycarbonyl-1-hydroxy-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 163149101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).