(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate

C99H120Cl2N13O28P — CID 135690056

About (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate (PubChem CID 135690056) has the molecular formula C99H120Cl2N13O28P and a molecular weight of 2041.99 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate
• PubChem CID: 135690056
• Molecular Formula: C99H120Cl2N13O28P
• Molecular Weight: 2041.99 g/mol
• Exact Mass: 2039.75
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate
• 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)CCCCCCCC(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[P+](N4CCCC4)(N4CCCC4)N4CCCC4)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)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O
• InChI: InChI=1S/C99H120Cl2N13O28P/c1-49(2)18-9-7-6-8-10-19-72(119)105-81-84(122)86(124)89(97(133)134)141-98(81)140-88-69-42-54-43-70(88)137-65-29-24-53(40-61(65)100)82(120)80-96(132)109-78(91(127)103-30-17-31-111(4)5)59-44-55(116)45-67(138-99-87(125)85(123)83(121)71(48-115)139-99)73(59)58-39-51(22-27-63(58)117)76(93(129)110-80)106-94(130)77(54)107-95(131)79-60-46-57(47-68(74(60)101)142-143(112-32-11-12-33-112,113-34-13-14-35-113)114-36-15-16-37-114)136-66-41-52(23-28-64(66)118)75(102-3)92(128)104-62(90(126)108-79)38-50-20-25-56(135-69)26-21-50/h20-29,39-47,49,62,71,75-87,89,98-99,102,115,120-125H,6-19,30-38,48H2,1-5H3,(H11-,103,104,105,106,107,108,109,110,116,117,118,119,126,127,128,129,130,131,132,133,134)/t62-,71-,75+,76-,77-,78+,79+,80+,81-,82-,83-,84-,85+,86+,87+,89+,98-,99+/m1/s1
• InChIKey: PXKBEMWFRIQATM-LDKQIWBFSA-N
• XLogP: 5.08
• TPSA: 574.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2041.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate (CID 135690056) is (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate 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)CCCCCCCC(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[P+](N4CCCC4)(N4CCCC4)N4CCCC4)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)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate?

The InChIKey is PXKBEMWFRIQATM-LDKQIWBFSA-N. The full InChI is InChI=1S/C99H120Cl2N13O28P/c1-49(2)18-9-7-6-8-10-19-72(119)105-81-84(122)86(124)89(97(133)134)141-98(81)140-88-69-42-54-43-70(88)137-65-29-24-53(40-61(65)100)82(120)80-96(132)109-78(91(127)103-30-17-31-111(4)5)59-44-55(116)45-67(138-99-87(125)85(123)83(121)71(48-115)139-99)73(59)58-39-51(22-27-63(58)117)76(93(129)110-80)106-94(130)77(54)107-95(131)79-60-46-57(47-68(74(60)101)142-143(112-32-11-12-33-112,113-34-13-14-35-113)114-36-15-16-37-114)136-66-41-52(23-28-64(66)118)75(102-3)92(128)104-62(90(126)108-79)38-50-20-25-56(135-69)26-21-50/h20-29,39-47,49,62,71,75-87,89,98-99,102,115,120-125H,6-19,30-38,48H2,1-5H3,(H11-,103,104,105,106,107,108,109,110,116,117,118,119,126,127,128,129,130,131,132,133,134)/t62-,71-,75+,76-,77-,78+,79+,80+,81-,82-,83-,84-,85+,86+,87+,89+,98-,99+/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-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate?

(2S,3S,4R,5R,6S)-6-[[(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate has a molecular weight of 2041.99 g/mol, XLogP of 5.08, 26 rotatable bonds, 19 hydrogen bond donors, and 33 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-52-[3-(dimethylamino)propylcarbamoyl]-2,26,44,49-tetrahydroxy-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-31-tripyrrolidin-1-ylphosphaniumyloxy-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-(9-methyldecanoylamino)oxane-2-carboxylate is sourced from PubChem (CID 135690056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).