(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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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

C101H121Cl3N12O41P2 — CID 59310756

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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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 59310756) has the molecular formula C101H121Cl3N12O41P2 and a molecular weight of 2327.43 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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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: 59310756
• Molecular Formula: C101H121Cl3N12O41P2
• Molecular Weight: 2327.43 g/mol
• Exact Mass: 2324.63
• 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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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](N)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](COC(=O)C(C)(C)CC(=O)NC(P(=O)(O)O)P(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C101H121Cl3N12O41P2/c1-40(2)14-11-9-8-10-12-15-66(123)109-76-81(128)83(130)87(95(139)140)157-97(76)156-86-62-31-46-32-63(86)151-59-23-19-45(29-53(59)103)85(155-96-75(107-41(3)118)80(127)78(125)64(38-117)153-96)77-94(138)114-73(90(134)106-24-13-25-116(6)7)50-33-47(119)34-61(152-98-84(131)82(129)79(126)65(154-98)39-148-99(141)101(4,5)37-67(124)110-100(158(142,143)144)159(145,146)147)68(50)49-28-44(18-20-55(49)120)71(91(135)115-77)111-92(136)72(46)112-93(137)74-51-35-48(36-57(122)69(51)104)149-60-30-43(17-21-56(60)121)70(105)89(133)108-54(88(132)113-74)27-42-16-22-58(150-62)52(102)26-42/h16-23,26,28-36,40,54,64-65,70-85,87,96-98,100,117,119-122,125-131H,8-15,24-25,27,37-39,105H2,1-7H3,(H,106,134)(H,107,118)(H,108,133)(H,109,123)(H,110,124)(H,111,136)(H,112,137)(H,113,132)(H,114,138)(H,115,135)(H,139,140)(H2,142,143,144)(H2,145,146,147)/t54-,64-,65-,70-,71-,72-,73-,74+,75-,76-,77+,78-,79-,80-,81-,82+,83+,84+,85-,87+,96+,97-,98+/m1/s1
• InChIKey: UICTYPYVLSGOTH-RMBYQCGVSA-N
• XLogP: 1.86
• TPSA: 824.75 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 38
• Rotatable Bonds: 31
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.43
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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 59310756) 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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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](N)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](COC(=O)C(C)(C)CC(=O)NC(P(=O)(O)O)P(=O)(O)O)[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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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 UICTYPYVLSGOTH-RMBYQCGVSA-N. The full InChI is InChI=1S/C101H121Cl3N12O41P2/c1-40(2)14-11-9-8-10-12-15-66(123)109-76-81(128)83(130)87(95(139)140)157-97(76)156-86-62-31-46-32-63(86)151-59-23-19-45(29-53(59)103)85(155-96-75(107-41(3)118)80(127)78(125)64(38-117)153-96)77-94(138)114-73(90(134)106-24-13-25-116(6)7)50-33-47(119)34-61(152-98-84(131)82(129)79(126)65(154-98)39-148-99(141)101(4,5)37-67(124)110-100(158(142,143)144)159(145,146)147)68(50)49-28-44(18-20-55(49)120)71(91(135)115-77)111-92(136)72(46)112-93(137)74-51-35-48(36-57(122)69(51)104)149-60-30-43(17-21-56(60)121)70(105)89(133)108-54(88(132)113-74)27-42-16-22-58(150-62)52(102)26-42/h16-23,26,28-36,40,54,64-65,70-85,87,96-98,100,117,119-122,125-131H,8-15,24-25,27,37-39,105H2,1-7H3,(H,106,134)(H,107,118)(H,108,133)(H,109,123)(H,110,124)(H,111,136)(H,112,137)(H,113,132)(H,114,138)(H,115,135)(H,139,140)(H2,142,143,144)(H2,145,146,147)/t54-,64-,65-,70-,71-,72-,73-,74+,75-,76-,77+,78-,79-,80-,81-,82+,83+,84+,85-,87+,96+,97-,98+/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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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 2327.43 g/mol, XLogP of 1.86, 31 rotatable bonds, 28 hydrogen bond donors, and 38 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-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-47-[(2R,3S,4S,5S,6R)-6-[[4-(diphosphonomethylamino)-2,2-dimethyl-4-oxobutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-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 59310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).