(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid

C89H102Cl2N10O28 — CID 137091194

About (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid (PubChem CID 137091194) has the molecular formula C89H102Cl2N10O28 and a molecular weight of 1830.74 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid
• PubChem CID: 137091194
• Molecular Formula: C89H102Cl2N10O28
• Molecular Weight: 1830.74 g/mol
• Exact Mass: 1828.62
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid
• SMILES: CC(C)CCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@@H](N(C)C)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C89H102Cl2N10O28/c1-39(2)14-11-9-7-8-10-12-15-62(107)94-70-74(110)76(112)79(87(121)122)129-88(70)128-78-59-32-44-33-60(78)125-56-25-20-43(30-51(56)90)72(108)69-85(119)98-67(81(115)92-26-13-27-100(3)4)49-34-45(103)35-58(126-89-77(113)75(111)73(109)61(38-102)127-89)63(49)48-29-41(18-23-53(48)104)65(82(116)99-69)95-83(117)66(44)96-84(118)68-50-36-47(37-55(106)64(50)91)124-57-31-42(19-24-54(57)105)71(101(5)6)86(120)93-52(80(114)97-68)28-40-16-21-46(123-59)22-17-40/h16-25,29-37,39,52,61,65-77,79,88-89,102-106,108-113H,7-15,26-28,38H2,1-6H3,(H,92,115)(H,93,120)(H,94,107)(H,95,117)(H,96,118)(H,97,114)(H,98,119)(H,99,116)(H,121,122)/t52-,61-,65-,66-,67+,68+,69+,70-,71+,72-,73-,74-,75+,76+,77+,79+,88-,89+/m1/s1
• InChIKey: HYBKIYPGHBKLQU-MECMOBIGSA-N
• XLogP: 4.51
• TPSA: 563.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.74
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	20
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,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid (CID 137091194) is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid is CC(C)CCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@@H](N(C)C)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@@H](C(=O)NCCCN(C)C)NC2=O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid?

The InChIKey is HYBKIYPGHBKLQU-MECMOBIGSA-N. The full InChI is InChI=1S/C89H102Cl2N10O28/c1-39(2)14-11-9-7-8-10-12-15-62(107)94-70-74(110)76(112)79(87(121)122)129-88(70)128-78-59-32-44-33-60(78)125-56-25-20-43(30-51(56)90)72(108)69-85(119)98-67(81(115)92-26-13-27-100(3)4)49-34-45(103)35-58(126-89-77(113)75(111)73(109)61(38-102)127-89)63(49)48-29-41(18-23-53(48)104)65(82(116)99-69)95-83(117)66(44)96-84(118)68-50-36-47(37-55(106)64(50)91)124-57-31-42(19-24-54(57)105)71(101(5)6)86(120)93-52(80(114)97-68)28-40-16-21-46(123-59)22-17-40/h16-25,29-37,39,52,61,65-77,79,88-89,102-106,108-113H,7-15,26-28,38H2,1-6H3,(H,92,115)(H,93,120)(H,94,107)(H,95,117)(H,96,118)(H,97,114)(H,98,119)(H,99,116)(H,121,122)/t52-,61-,65-,66-,67+,68+,69+,70-,71+,72-,73-,74-,75+,76+,77+,79+,88-,89+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid has a molecular weight of 1830.74 g/mol, XLogP of 4.51, 22 rotatable bonds, 20 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,22S,34S,37R,40R,52S)-5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-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(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-dihydroxy-5-(10-methylundecanoylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 137091194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).