(1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid

C82H84Cl4N8O30 — CID 86278230

About (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid

(1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid (PubChem CID 86278230) has the molecular formula C82H84Cl4N8O30 and a molecular weight of 1803.41 g/mol. Its IUPAC name is (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid
• PubChem CID: 86278230
• Molecular Formula: C82H84Cl4N8O30
• Molecular Weight: 1803.41 g/mol
• Exact Mass: 1800.40
• IUPAC Name: (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid
• SMILES: CN[C@H]1C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)c5-c5cc4ccc5O)[C@H](O)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O
• InChI: InChI=1S/C82H84Cl4N8O30/c1-29(2)9-7-5-4-6-8-10-52(100)88-62-66(104)68(106)72(80(116)117)124-81(62)123-71-49-22-33-23-50(71)120-70-41(84)19-34(20-42(70)85)64(102)61-78(113)92-59(79(114)115)38-24-35(96)25-48(121-82-69(107)67(105)65(103)51(28-95)122-82)53(38)37-17-30(11-14-43(37)97)56(74(109)94-61)89-75(110)57(33)90-76(111)58-39-26-36(27-45(99)54(39)86)118-47-21-31(12-15-44(47)98)55(87-3)73(108)93-60(77(112)91-58)63(101)32-13-16-46(119-49)40(83)18-32/h11-27,29,51,55-69,72,81-82,87,95-99,101-107H,4-10,28H2,1-3H3,(H,88,100)(H,89,110)(H,90,111)(H,91,112)(H,92,113)(H,93,108)(H,94,109)(H,114,115)(H,116,117)/t51-,55-,56-,57-,58+,59+,60-,61+,62-,63-,64-,65-,66-,67+,68+,69+,72+,81-,82+/m1/s1
• InChIKey: RRLODODSHAQKPU-HBAKJDICSA-N
• XLogP: 4.59
• TPSA: 597.70 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1803.41
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid (CID 86278230) is (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid is CN[C@H]1C(=O)N[C@H]2C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)c5-c5cc4ccc5O)[C@H](O)c4cc(Cl)c(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@H]2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O.

What is the InChIKey of (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid?

The InChIKey is RRLODODSHAQKPU-HBAKJDICSA-N. The full InChI is InChI=1S/C82H84Cl4N8O30/c1-29(2)9-7-5-4-6-8-10-52(100)88-62-66(104)68(106)72(80(116)117)124-81(62)123-71-49-22-33-23-50(71)120-70-41(84)19-34(20-42(70)85)64(102)61-78(113)92-59(79(114)115)38-24-35(96)25-48(121-82-69(107)67(105)65(103)51(28-95)122-82)53(38)37-17-30(11-14-43(37)97)56(74(109)94-61)89-75(110)57(33)90-76(111)58-39-26-36(27-45(99)54(39)86)118-47-21-31(12-15-44(47)98)55(87-3)73(108)93-60(77(112)91-58)63(101)32-13-16-46(119-49)40(83)18-32/h11-27,29,51,55-69,72,81-82,87,95-99,101-107H,4-10,28H2,1-3H3,(H,88,100)(H,89,110)(H,90,111)(H,91,112)(H,92,113)(H,93,108)(H,94,109)(H,114,115)(H,116,117)/t51-,55-,56-,57-,58+,59+,60-,61+,62-,63-,64-,65-,66-,67+,68+,69+,72+,81-,82+/m1/s1.

What are the key properties of (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid?

(1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid has a molecular weight of 1803.41 g/mol, XLogP of 4.59, 17 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22R,34S,37R,40R,52S)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(9-methyldecanoylamino)oxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-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-henicosaene-52-carboxylic acid is sourced from PubChem (CID 86278230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).