(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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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

C100H116Cl3N12O39P — CID 59310872

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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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
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](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](COC(=O)CCC(=O)NC(C=O)P(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C100H116Cl3N12O39P/c1-40(2)12-9-7-6-8-10-13-66(123)109-78-83(129)85(131)89(97(140)141)154-99(78)153-88-62-31-46-32-63(88)148-59-21-17-45(29-53(59)102)87(152-98-77(106-41(3)118)82(128)81(127)65(151-98)39-145-69(125)23-22-67(124)108-68(38-117)155(142,143)144)79-96(139)113-75(92(135)105-24-11-25-115(4)5)50-33-47(119)34-61(149-100-86(132)84(130)80(126)64(37-116)150-100)70(50)49-28-44(16-18-55(49)120)73(93(136)114-79)110-94(137)74(46)111-95(138)76-51-35-48(36-57(122)71(51)103)146-60-30-43(15-19-56(60)121)72(104)91(134)107-54(90(133)112-76)27-42-14-20-58(147-62)52(101)26-42/h14-21,26,28-36,38,40,54,64-65,68,72-87,89,98-100,116,119-122,126-132H,6-13,22-25,27,37,39,104H2,1-5H3,(H,105,135)(H,106,118)(H,107,134)(H,108,124)(H,109,123)(H,110,137)(H,111,138)(H,112,133)(H,113,139)(H,114,136)(H,140,141)(H2,142,143,144)/t54-,64-,65-,68?,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85+,86+,87-,89+,98+,99-,100+/m1/s1
InChIKeyWOJPPBALBFOJRP-NWYMVPCTSA-N
MW2247.41 g/mol
LogP1.29
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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 59310872) has the molecular formula C100H116Cl3N12O39P and a molecular weight of 2247.41 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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 CID59310872
Molecular FormulaC100H116Cl3N12O39P
Molecular Weight2247.41 g/mol
Exact Mass2244.63
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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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
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](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](COC(=O)CCC(=O)NC(C=O)P(=O)(O)O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C100H116Cl3N12O39P/c1-40(2)12-9-7-6-8-10-13-66(123)109-78-83(129)85(131)89(97(140)141)154-99(78)153-88-62-31-46-32-63(88)148-59-21-17-45(29-53(59)102)87(152-98-77(106-41(3)118)82(128)81(127)65(151-98)39-145-69(125)23-22-67(124)108-68(38-117)155(142,143)144)79-96(139)113-75(92(135)105-24-11-25-115(4)5)50-33-47(119)34-61(149-100-86(132)84(130)80(126)64(37-116)150-100)70(50)49-28-44(16-18-55(49)120)73(93(136)114-79)110-94(137)74(46)111-95(138)76-51-35-48(36-57(122)71(51)103)146-60-30-43(15-19-56(60)121)72(104)91(134)107-54(90(133)112-76)27-42-14-20-58(147-62)52(101)26-42/h14-21,26,28-36,38,40,54,64-65,68,72-87,89,98-100,116,119-122,126-132H,6-13,22-25,27,37,39,104H2,1-5H3,(H,105,135)(H,106,118)(H,107,134)(H,108,124)(H,109,123)(H,110,137)(H,111,138)(H,112,133)(H,113,139)(H,114,136)(H,140,141)(H2,142,143,144)/t54-,64-,65-,68?,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85+,86+,87-,89+,98+,99-,100+/m1/s1
InChIKeyWOJPPBALBFOJRP-NWYMVPCTSA-N
XLogP1.29
TPSA784.29 Ų
H-Bond Donors26
H-Bond Acceptors38
Rotatable Bonds31
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002247.41
LogP ≤ 51.29
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 59310872) 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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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](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](CO)[C@@H](O)[C@H](O)[C@@H]4O)c2-c2cc3ccc2O)O[C@H](COC(=O)CCC(=O)NC(C=O)P(=O)(O)O)[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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 WOJPPBALBFOJRP-NWYMVPCTSA-N. The full InChI is InChI=1S/C100H116Cl3N12O39P/c1-40(2)12-9-7-6-8-10-13-66(123)109-78-83(129)85(131)89(97(140)141)154-99(78)153-88-62-31-46-32-63(88)148-59-21-17-45(29-53(59)102)87(152-98-77(106-41(3)118)82(128)81(127)65(151-98)39-145-69(125)23-22-67(124)108-68(38-117)155(142,143)144)79-96(139)113-75(92(135)105-24-11-25-115(4)5)50-33-47(119)34-61(149-100-86(132)84(130)80(126)64(37-116)150-100)70(50)49-28-44(16-18-55(49)120)73(93(136)114-79)110-94(137)74(46)111-95(138)76-51-35-48(36-57(122)71(51)103)146-60-30-43(15-19-56(60)121)72(104)91(134)107-54(90(133)112-76)27-42-14-20-58(147-62)52(101)26-42/h14-21,26,28-36,38,40,54,64-65,68,72-87,89,98-100,116,119-122,126-132H,6-13,22-25,27,37,39,104H2,1-5H3,(H,105,135)(H,106,118)(H,107,134)(H,108,124)(H,109,123)(H,110,137)(H,111,138)(H,112,133)(H,113,139)(H,114,136)(H,140,141)(H2,142,143,144)/t54-,64-,65-,68?,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85+,86+,87-,89+,98+,99-,100+/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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 2247.41 g/mol, XLogP of 1.29, 31 rotatable bonds, 26 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-[[4-oxo-4-[(2-oxo-1-phosphonoethyl)amino]butanoyl]oxymethyl]oxan-2-yl]oxy-22-amino-5,15,32-trichloro-52-[3-(dimethylamino)propylcarbamoyl]-26,31,44,49-tetrahydroxy-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 59310872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).