3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 163149102

IUPAC3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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
SMILESC[C@@H]([C@@H](O)[C@@H](C)[C@H]1OC(=O)C=CC[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O)[C@H](O[C@H]3C[C@@H](O)[C@H](N)[C@@H](C)O3)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H]2O[C@@H]2[C@H]1C)[C@@H](O)[C@H](C)[C@@H](C)O[C@H]1C[C@@H](OC(=O)C2=C(N)C(C(=O)O)N(O)C=C2)[C@@H](NC(=O)c2c(Cl)c(Cl)c(Cl)n2C)[C@@H](C)O1
InChIInChI=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)/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,72?,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1
InChIKeyMRODMDQXDAFRMZ-OETTVODDSA-N
MW2158.66 g/mol
LogP-1.89
Rot. Bonds23

About 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 163149102) has the molecular formula C96H156Cl3N5O42 and a molecular weight of 2158.66 g/mol. Its IUPAC name is 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 Name3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 CID163149102
Molecular FormulaC96H156Cl3N5O42
Molecular Weight2158.66 g/mol
Exact Mass2155.93
IUPAC Name3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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
SMILESC[C@@H]([C@@H](O)[C@@H](C)[C@H]1OC(=O)C=CC[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O)[C@H](O[C@H]3C[C@@H](O)[C@H](N)[C@@H](C)O3)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H]2O[C@@H]2[C@H]1C)[C@@H](O)[C@H](C)[C@@H](C)O[C@H]1C[C@@H](OC(=O)C2=C(N)C(C(=O)O)N(O)C=C2)[C@@H](NC(=O)c2c(Cl)c(Cl)c(Cl)n2C)[C@@H](C)O1
InChIInChI=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)/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,72?,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1
InChIKeyMRODMDQXDAFRMZ-OETTVODDSA-N
XLogP-1.89
TPSA736.56 Ų
H-Bond Donors25
H-Bond Acceptors45
Rotatable Bonds23
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002158.66
LogP ≤ 5-1.89
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1045

Analyze 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 163149102) is 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 C[C@@H]([C@@H](O)[C@@H](C)[C@H]1OC(=O)C=CC[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@@H]4C[C@@H](O)[C@H](O)[C@@H](C)O4)[C@H]3O)[C@H](O[C@H]3C[C@@H](O)[C@H](N)[C@@H](C)O3)[C@@H]2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)[C@@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H]2O[C@@H]2[C@H]1C)[C@@H](O)[C@H](C)[C@@H](C)O[C@H]1C[C@@H](OC(=O)C2=C(N)C(C(=O)O)N(O)C=C2)[C@@H](NC(=O)c2c(Cl)c(Cl)c(Cl)n2C)[C@@H](C)O1.
What is the InChIKey of 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-OETTVODDSA-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)/t34-,35+,36+,37-,38+,39+,40-,41+,42+,43+,44+,45+,46+,47+,48-,49-,50-,52-,53+,54-,55+,56+,57+,58-,59-,60+,61+,63-,64+,65+,68+,70-,72?,73-,74+,75+,76+,77+,78-,79+,80+,81+,82+,83+,84-,85-,86-,87-,88+,93-,94-,95-,96-/m0/s1.
What are the key properties of 3-amino-4-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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-[(2R,3S,4R,6R)-6-[(2R,3S,4R,5R,6R,7R)-7-[(1S,2S,3R,5S,6R,7S,11R,12S,14R,15S,16R,22S,24R,26S,29S,30R,32S,33R,34S)-30-[(2R,3S,4S,5R,6R)-4-[(2S,4R,5S,6R)-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-4-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-3-[(2S,3R,4S,5S,6R)-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 163149102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).