(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid

C80H86Cl2N10O23 — CID 177394266

About (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid (PubChem CID 177394266) has the molecular formula C80H86Cl2N10O23 and a molecular weight of 1626.52 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid
• PubChem CID: 177394266
• Molecular Formula: C80H86Cl2N10O23
• Molecular Weight: 1626.52 g/mol
• Exact Mass: 1624.52
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(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(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O
• InChI: InChI=1S/C80H86Cl2N10O23/c1-35(2)11-8-6-7-9-12-57(98)86-66-68(100)69(101)71(79(109)110)115-80(66)114-70-55-29-40-30-56(70)113-53-22-17-39(27-47(53)81)67(99)65-78(108)90-63(73(103)84-23-10-24-92(4)5)45-31-41(93)32-51(96)58(45)44-26-37(15-20-49(44)94)61(75(105)91-65)87-76(106)62(40)88-77(107)64-46-33-43(34-52(97)59(46)82)112-54-28-38(16-21-50(54)95)60(83-3)74(104)85-48(72(102)89-64)25-36-13-18-42(111-55)19-14-36/h13-22,26-35,48,60-69,71,80,83,93-97,99-101H,6-12,23-25H2,1-5H3,(H,84,103)(H,85,104)(H,86,98)(H,87,106)(H,88,107)(H,89,102)(H,90,108)(H,91,105)(H,109,110)/t48-,60+,61-,62-,63?,64?,65+,66-,67-,68-,69+,71+,80-/m1/s1
• InChIKey: YXKWPAVJMOBIPC-OCWDMKFLSA-N
• XLogP: 5.91
• TPSA: 493.36 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1626.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

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,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid (CID 177394266) is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(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(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid?

The InChIKey is YXKWPAVJMOBIPC-OCWDMKFLSA-N. The full InChI is InChI=1S/C80H86Cl2N10O23/c1-35(2)11-8-6-7-9-12-57(98)86-66-68(100)69(101)71(79(109)110)115-80(66)114-70-55-29-40-30-56(70)113-53-22-17-39(27-47(53)81)67(99)65-78(108)90-63(73(103)84-23-10-24-92(4)5)45-31-41(93)32-51(96)58(45)44-26-37(15-20-49(44)94)61(75(105)91-65)87-76(106)62(40)88-77(107)64-46-33-43(34-52(97)59(46)82)112-54-28-38(16-21-50(54)95)60(83-3)74(104)85-48(72(102)89-64)25-36-13-18-42(111-55)19-14-36/h13-22,26-35,48,60-69,71,80,83,93-97,99-101H,6-12,23-25H2,1-5H3,(H,84,103)(H,85,104)(H,86,98)(H,87,106)(H,88,107)(H,89,102)(H,90,108)(H,91,105)(H,109,110)/t48-,60+,61-,62-,63?,64?,65+,66-,67-,68-,69+,71+,80-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid has a molecular weight of 1626.52 g/mol, XLogP of 5.91, 17 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,37R,40R)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-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-(8-methylnonanoylamino)oxane-2-carboxylic acid is sourced from PubChem (CID 177394266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).