2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium

C95H114Cl2F3N12O31+ — CID 162221581

About 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium

2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium (PubChem CID 162221581) has the molecular formula C95H114Cl2F3N12O31+ and a molecular weight of 2047.91 g/mol. Its IUPAC name is 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium
• PubChem CID: 162221581
• Molecular Formula: C95H114Cl2F3N12O31+
• Molecular Weight: 2047.91 g/mol
• Exact Mass: 2045.70
• IUPAC Name: 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium
• SMILES: CN[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)c(CNCC[N+](C)(C)C)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CCCCn4ccc(NC(=O)c5ccc(OC(F)(F)F)cc5)nc4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C95H113Cl2F3N12O31/c1-40(2)27-55(103-5)88(130)109-72-58(116)31-47(34-66(101)118)86(128)107-70-46-32-63(136-60-20-15-44(74(72)119)29-53(60)96)82(141-92-80(125)78(123)83(65(39-113)139-92)142-91-79(124)77(122)76(121)62(138-91)11-9-10-24-111-25-22-67(106-93(111)134)105-85(127)42-12-17-48(18-13-42)143-95(98,99)100)64(33-46)137-61-21-16-45(30-54(61)97)81(140-68-37-94(4,102)84(126)41(3)135-68)73-89(131)108-71(90(132)133)51-36-57(115)52(38-104-23-26-112(6,7)8)75(120)69(51)50-28-43(14-19-56(50)114)49(35-59(70)117)87(129)110-73/h12-22,25,28-30,32-33,36,40-41,47,49,55,62,65,68,70-74,76-81,83-84,91-92,103-104,113,119,121-126H,9-11,23-24,26-27,31,34-35,37-39,102H2,1-8H3,(H10-,101,105,106,107,108,109,110,114,115,118,120,127,128,129,130,131,132,133,134)/p+1/t41-,47-,49+,55+,62+,65+,68?,70+,71+,72?,73-,74+,76-,77-,78+,79+,80+,81+,83+,84-,91-,92-,94-/m0/s1
• InChIKey: YRZVPKPRCDHCDP-NKVWDFLUSA-O
• XLogP: 3.29
• TPSA: 650.60 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.91
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium (CID 162221581) is 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium is CN[C@H](CC(C)C)C(=O)NC1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c4cc(O)c(CNCC[N+](C)(C)C)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CCCCn4ccc(NC(=O)c5ccc(OC(F)(F)F)cc5)nc4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium?

The InChIKey is YRZVPKPRCDHCDP-NKVWDFLUSA-O. The full InChI is InChI=1S/C95H113Cl2F3N12O31/c1-40(2)27-55(103-5)88(130)109-72-58(116)31-47(34-66(101)118)86(128)107-70-46-32-63(136-60-20-15-44(74(72)119)29-53(60)96)82(141-92-80(125)78(123)83(65(39-113)139-92)142-91-79(124)77(122)76(121)62(138-91)11-9-10-24-111-25-22-67(106-93(111)134)105-85(127)42-12-17-48(18-13-42)143-95(98,99)100)64(33-46)137-61-21-16-45(30-54(61)97)81(140-68-37-94(4,102)84(126)41(3)135-68)73-89(131)108-71(90(132)133)51-36-57(115)52(38-104-23-26-112(6,7)8)75(120)69(51)50-28-43(14-19-56(50)114)49(35-59(70)117)87(129)110-73/h12-22,25,28-30,32-33,36,40-41,47,49,55,62,65,68,70-74,76-81,83-84,91-92,103-104,113,119,121-126H,9-11,23-24,26-27,31,34-35,37-39,102H2,1-8H3,(H10-,101,105,106,107,108,109,110,114,115,118,120,127,128,129,130,131,132,133,134)/p+1/t41-,47-,49+,55+,62+,65+,68?,70+,71+,72?,73-,74+,76-,77-,78+,79+,80+,81+,83+,84-,91-,92-,94-/m0/s1.

What are the key properties of 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium?

2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium has a molecular weight of 2047.91 g/mol, XLogP of 3.29, 28 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaen-36-yl]methylamino]ethyl-trimethylazanium is sourced from PubChem (CID 162221581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).