(2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

C78H80Cl2N8O27 — CID 16658677

About (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 16658677) has the molecular formula C78H80Cl2N8O27 and a molecular weight of 1632.43 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 16658677
• Molecular Formula: C78H80Cl2N8O27
• Molecular Weight: 1632.43 g/mol
• Exact Mass: 1630.45
• IUPAC Name: (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CNC1C(=O)CC2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3N)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1C(C(=O)NCCCN(C)C)CC3=O
• InChI: InChI=1S/C78H80Cl2N8O27/c1-82-58-32-8-13-45(92)50(21-32)110-38-26-42(56(80)46(93)27-38)61-75(106)85-60-34-22-52(109-37-10-5-30(6-11-37)17-35(20-47(58)94)71(102)86-61)69(114-77-57(81)65(98)67(100)70(115-77)76(107)108)53(23-34)111-49-14-9-33(19-43(49)79)63(96)62-48(95)28-40(72(103)83-15-4-16-88(2)3)39-24-36(90)25-51(112-78-68(101)66(99)64(97)54(29-89)113-78)55(39)41-18-31(7-12-44(41)91)59(73(104)87-62)84-74(60)105/h5-14,18-19,21-27,35,40,54,57-68,70,77-78,82,89-93,96-101H,4,15-17,20,28-29,81H2,1-3H3,(H,83,103)(H,84,105)(H,85,106)(H,86,102)(H,87,104)(H,107,108)/t35?,40?,54-,57-,58?,59?,60?,61?,62?,63?,64-,65-,66+,67+,68+,70+,77-,78+/m1/s1
• InChIKey: RXMOQXJHOQPJCC-RFHAVWPISA-N
• XLogP: 2.21
• TPSA: 545.37 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.43
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	19
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 (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 16658677) is (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is CNC1C(=O)CC2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3N)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1C(C(=O)NCCCN(C)C)CC3=O.

What is the InChIKey of (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is RXMOQXJHOQPJCC-RFHAVWPISA-N. The full InChI is InChI=1S/C78H80Cl2N8O27/c1-82-58-32-8-13-45(92)50(21-32)110-38-26-42(56(80)46(93)27-38)61-75(106)85-60-34-22-52(109-37-10-5-30(6-11-37)17-35(20-47(58)94)71(102)86-61)69(114-77-57(81)65(98)67(100)70(115-77)76(107)108)53(23-34)111-49-14-9-33(19-43(49)79)63(96)62-48(95)28-40(72(103)83-15-4-16-88(2)3)39-24-36(90)25-51(112-78-68(101)66(99)64(97)54(29-89)113-78)55(39)41-18-31(7-12-44(41)91)59(73(104)87-62)84-74(60)105/h5-14,18-19,21-27,35,40,54,57-68,70,77-78,82,89-93,96-101H,4,15-17,20,28-29,81H2,1-3H3,(H,83,103)(H,84,105)(H,85,106)(H,86,102)(H,87,104)(H,107,108)/t35?,40?,54-,57-,58?,59?,60?,61?,62?,63?,64-,65-,66+,67+,68+,70+,77-,78+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1632.43 g/mol, XLogP of 2.21, 12 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-5-amino-6-[[5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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-36,39,55,58-tetrazaundecacyclo[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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 16658677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).