(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid

C108H128Cl3N12O40P — CID 140549991

About (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid (PubChem CID 140549991) has the molecular formula C108H128Cl3N12O40P and a molecular weight of 2371.59 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid
• PubChem CID: 140549991
• Molecular Formula: C108H128Cl3N12O40P
• Molecular Weight: 2371.59 g/mol
• Exact Mass: 2368.72
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](NC(C)OCc5ccc(NC(=O)OCCCC(O)P(=O)(O)O)cc5)c5ccc(O)c(c5)Oc5cc(O)c(Cl)c(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)NCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C108H128Cl3N12O40P/c1-46(2)14-10-8-7-9-11-15-75(131)117-85-90(136)92(138)96(104(147)148)163-106(85)162-95-71-37-54-38-72(95)157-68-28-22-53(35-62(68)110)94(161-105-84(113-47(3)126)89(135)87(133)73(43-124)159-105)86-103(146)121-82(98(141)112-29-13-30-123(5)6)59-39-56(127)40-70(158-107-93(139)91(137)88(134)74(44-125)160-107)77(59)58-34-51(20-25-64(58)128)80(100(143)122-86)118-101(144)81(54)119-102(145)83-60-41-57(42-66(130)78(60)111)155-69-36-52(21-26-65(69)129)79(99(142)116-63(97(140)120-83)33-50-19-27-67(156-71)61(109)32-50)114-48(4)154-45-49-17-23-55(24-18-49)115-108(149)153-31-12-16-76(132)164(150,151)152/h17-28,32,34-42,46,48,63,73-74,76,79-94,96,105-107,114,124-125,127-130,132-139H,7-16,29-31,33,43-45H2,1-6H3,(H,112,141)(H,113,126)(H,115,149)(H,116,142)(H,117,131)(H,118,144)(H,119,145)(H,120,140)(H,121,146)(H,122,143)(H,147,148)(H2,150,151,152)/t48?,63-,73-,74-,76?,79-,80-,81-,82-,83+,84-,85-,86+,87-,88-,89-,90-,91+,92+,93+,94-,96+,105+,106-,107+/m1/s1
• InChIKey: JJKAQSAYRHWBPM-FCETYRLQSA-N
• XLogP: 4.16
• TPSA: 785.85 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid (CID 140549991) is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](NC(C)OCc5ccc(NC(=O)OCCCC(O)P(=O)(O)O)cc5)c5ccc(O)c(c5)Oc5cc(O)c(Cl)c(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@@H](C(=O)NCCCN(C)C)c2cc(O)cc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid?

The InChIKey is JJKAQSAYRHWBPM-FCETYRLQSA-N. The full InChI is InChI=1S/C108H128Cl3N12O40P/c1-46(2)14-10-8-7-9-11-15-75(131)117-85-90(136)92(138)96(104(147)148)163-106(85)162-95-71-37-54-38-72(95)157-68-28-22-53(35-62(68)110)94(161-105-84(113-47(3)126)89(135)87(133)73(43-124)159-105)86-103(146)121-82(98(141)112-29-13-30-123(5)6)59-39-56(127)40-70(158-107-93(139)91(137)88(134)74(44-125)160-107)77(59)58-34-51(20-25-64(58)128)80(100(143)122-86)118-101(144)81(54)119-102(145)83-60-41-57(42-66(130)78(60)111)155-69-36-52(21-26-65(69)129)79(99(142)116-63(97(140)120-83)33-50-19-27-67(156-71)61(109)32-50)114-48(4)154-45-49-17-23-55(24-18-49)115-108(149)153-31-12-16-76(132)164(150,151)152/h17-28,32,34-42,46,48,63,73-74,76,79-94,96,105-107,114,124-125,127-130,132-139H,7-16,29-31,33,43-45H2,1-6H3,(H,112,141)(H,113,126)(H,115,149)(H,116,142)(H,117,131)(H,118,144)(H,119,145)(H,120,140)(H,121,146)(H,122,143)(H,147,148)(H2,150,151,152)/t48?,63-,73-,74-,76?,79-,80-,81-,82-,83+,84-,85-,86+,87-,88-,89-,90-,91+,92+,93+,94-,96+,105+,106-,107+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid has a molecular weight of 2371.59 g/mol, XLogP of 4.16, 35 rotatable bonds, 28 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-22-[1-[[4-[(4-hydroxy-4-phosphonobutoxy)carbonylamino]phenyl]methoxy]ethylamino]-21,35,38,54,56,59-hexaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 140549991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).