(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid

C86H96Cl2N10O28 — CID 162665832

About (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid (PubChem CID 162665832) has the molecular formula C86H96Cl2N10O28 and a molecular weight of 1788.66 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid
• PubChem CID: 162665832
• Molecular Formula: C86H96Cl2N10O28
• Molecular Weight: 1788.66 g/mol
• Exact Mass: 1786.58
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid
• SMILES: CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@@H](NC(=O)[C@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2ccc1cc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@H](C(=O)NCCCN(C)C)NC3=O
• InChI: InChI=1S/C86H96Cl2N10O28/c1-36(2)11-8-6-7-9-12-59(104)92-68-71(107)73(109)76(84(118)119)126-85(68)125-75-56-29-41-30-57(75)122-53-21-17-40(27-48(53)87)69(105)67-83(117)96-65(78(112)90-23-10-24-98(4)5)46-31-42(100)32-55(123-86-74(110)72(108)70(106)58(35-99)124-86)60(46)45-26-38(15-20-50(45)101)63(80(114)97-67)93-81(115)64(41)94-82(116)66-47-33-44(34-52(103)61(47)88)121-54-22-16-39(28-51(54)102)62(89-3)79(113)91-49(77(111)95-66)25-37-13-18-43(120-56)19-14-37/h13-22,26-34,36,49,58,62-74,76,85-86,89,99-103,105-110H,6-12,23-25,35H2,1-5H3,(H,90,112)(H,91,113)(H,92,104)(H,93,115)(H,94,116)(H,95,111)(H,96,117)(H,97,114)(H,118,119)/t49-,58+,62-,63+,64+,65-,66+,67+,68-,69-,70-,71-,72+,73+,74+,76-,85-,86+/m1/s1
• InChIKey: WXTZVXBCRXOFQN-DRNRASGFSA-N
• XLogP: 3.39
• TPSA: 572.51 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.66
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	21
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)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid (CID 162665832) is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid is CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@@H]3O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@@H](NC(=O)[C@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2ccc1cc2O)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc(O)cc1[C@H](C(=O)NCCCN(C)C)NC3=O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid?

The InChIKey is WXTZVXBCRXOFQN-DRNRASGFSA-N. The full InChI is InChI=1S/C86H96Cl2N10O28/c1-36(2)11-8-6-7-9-12-59(104)92-68-71(107)73(109)76(84(118)119)126-85(68)125-75-56-29-41-30-57(75)122-53-21-17-40(27-48(53)87)69(105)67-83(117)96-65(78(112)90-23-10-24-98(4)5)46-31-42(100)32-55(123-86-74(110)72(108)70(106)58(35-99)124-86)60(46)45-26-38(15-20-50(45)101)63(80(114)97-67)93-81(115)64(41)94-82(116)66-47-33-44(34-52(103)61(47)88)121-54-22-16-39(28-51(54)102)62(89-3)79(113)91-49(77(111)95-66)25-37-13-18-43(120-56)19-14-37/h13-22,26-34,36,49,58,62-74,76,85-86,89,99-103,105-110H,6-12,23-25,35H2,1-5H3,(H,90,112)(H,91,113)(H,92,104)(H,93,115)(H,94,116)(H,95,111)(H,96,117)(H,97,114)(H,118,119)/t49-,58+,62-,63+,64+,65-,66+,67+,68-,69-,70-,71-,72+,73+,74+,76-,85-,86+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid has a molecular weight of 1788.66 g/mol, XLogP of 3.39, 20 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-[3-(dimethylamino)propylcarbamoyl]-2,25,30,43,48-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,27-trioxa-20,35,38,52,54,57-hexazaundecacyclo[37.14.2.23,6.214,17.219,33.223,26.18,12.128,32.140,44.010,36.045,50]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23,25,28(59),29,31,40(56),41,43,45(50),46,48,60,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(8-methylnonanoylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 162665832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).