(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)-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

C99H117Cl3N12O41P2 — CID 59310913

IUPAC(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)-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
SMILESCC(=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)CCC(=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
InChIInChI=1S/C99H117Cl3N12O41P2/c1-39(2)12-9-7-6-8-10-13-65(121)107-76-81(127)83(129)87(95(138)139)155-97(76)154-86-61-31-45-32-62(86)149-58-21-17-44(29-52(58)101)85(153-96-75(105-40(3)116)80(126)78(124)63(37-115)151-96)77-94(137)112-73(90(133)104-24-11-25-114(4)5)49-33-46(117)34-60(150-98-84(130)82(128)79(125)64(152-98)38-146-67(123)23-22-66(122)108-99(156(140,141)142)157(143,144)145)68(49)48-28-43(16-18-54(48)118)71(91(134)113-77)109-92(135)72(45)110-93(136)74-50-35-47(36-56(120)69(50)102)147-59-30-42(15-19-55(59)119)70(103)89(132)106-53(88(131)111-74)27-41-14-20-57(148-61)51(100)26-41/h14-21,26,28-36,39,53,63-64,70-85,87,96-99,115,117-120,124-130H,6-13,22-25,27,37-38,103H2,1-5H3,(H,104,133)(H,105,116)(H,106,132)(H,107,121)(H,108,122)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,113,134)(H,138,139)(H2,140,141,142)(H2,143,144,145)/t53-,63-,64-,70-,71-,72-,73-,74+,75-,76-,77+,78-,79-,80-,81-,82+,83+,84+,85-,87+,96+,97-,98+/m1/s1
InChIKeyBRKKJMRQMYMTBP-NGSUZQCJSA-N
MW2299.37 g/mol
LogP1.22
Rot. Bonds31

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)-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)-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 59310913) has the molecular formula C99H117Cl3N12O41P2 and a molecular weight of 2299.37 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)-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)-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 CID59310913
Molecular FormulaC99H117Cl3N12O41P2
Molecular Weight2299.37 g/mol
Exact Mass2296.60
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)-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
SMILESCC(=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)CCC(=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
InChIInChI=1S/C99H117Cl3N12O41P2/c1-39(2)12-9-7-6-8-10-13-65(121)107-76-81(127)83(129)87(95(138)139)155-97(76)154-86-61-31-45-32-62(86)149-58-21-17-44(29-52(58)101)85(153-96-75(105-40(3)116)80(126)78(124)63(37-115)151-96)77-94(137)112-73(90(133)104-24-11-25-114(4)5)49-33-46(117)34-60(150-98-84(130)82(128)79(125)64(152-98)38-146-67(123)23-22-66(122)108-99(156(140,141)142)157(143,144)145)68(49)48-28-43(16-18-54(48)118)71(91(134)113-77)109-92(135)72(45)110-93(136)74-50-35-47(36-56(120)69(50)102)147-59-30-42(15-19-55(59)119)70(103)89(132)106-53(88(131)111-74)27-41-14-20-57(148-61)51(100)26-41/h14-21,26,28-36,39,53,63-64,70-85,87,96-99,115,117-120,124-130H,6-13,22-25,27,37-38,103H2,1-5H3,(H,104,133)(H,105,116)(H,106,132)(H,107,121)(H,108,122)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,113,134)(H,138,139)(H2,140,141,142)(H2,143,144,145)/t53-,63-,64-,70-,71-,72-,73-,74+,75-,76-,77+,78-,79-,80-,81-,82+,83+,84+,85-,87+,96+,97-,98+/m1/s1
InChIKeyBRKKJMRQMYMTBP-NGSUZQCJSA-N
XLogP1.22
TPSA824.75 Ų
H-Bond Donors28
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002299.37
LogP ≤ 51.22
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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)-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 with MolForge

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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)-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)-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 59310913) 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)-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)-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)-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)CCC(=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)-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 BRKKJMRQMYMTBP-NGSUZQCJSA-N. The full InChI is InChI=1S/C99H117Cl3N12O41P2/c1-39(2)12-9-7-6-8-10-13-65(121)107-76-81(127)83(129)87(95(138)139)155-97(76)154-86-61-31-45-32-62(86)149-58-21-17-44(29-52(58)101)85(153-96-75(105-40(3)116)80(126)78(124)63(37-115)151-96)77-94(137)112-73(90(133)104-24-11-25-114(4)5)49-33-46(117)34-60(150-98-84(130)82(128)79(125)64(152-98)38-146-67(123)23-22-66(122)108-99(156(140,141)142)157(143,144)145)68(49)48-28-43(16-18-54(48)118)71(91(134)113-77)109-92(135)72(45)110-93(136)74-50-35-47(36-56(120)69(50)102)147-59-30-42(15-19-55(59)119)70(103)89(132)106-53(88(131)111-74)27-41-14-20-57(148-61)51(100)26-41/h14-21,26,28-36,39,53,63-64,70-85,87,96-99,115,117-120,124-130H,6-13,22-25,27,37-38,103H2,1-5H3,(H,104,133)(H,105,116)(H,106,132)(H,107,121)(H,108,122)(H,109,135)(H,110,136)(H,111,131)(H,112,137)(H,113,134)(H,138,139)(H2,140,141,142)(H2,143,144,145)/t53-,63-,64-,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)-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)-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 2299.37 g/mol, XLogP of 1.22, 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)-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 59310913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).