[(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium

C100H123Cl2N13O28P+ — CID 135690141

About [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium

[(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium (PubChem CID 135690141) has the molecular formula C100H123Cl2N13O28P+ and a molecular weight of 2057.03 g/mol. Its IUPAC name is [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium.

Molecular Properties

• Compound Name: [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium
• PubChem CID: 135690141
• Molecular Formula: C100H123Cl2N13O28P+
• Molecular Weight: 2057.03 g/mol
• Exact Mass: 2054.77
• IUPAC Name: [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium
• 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)CCCCCCCCC(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/C100H122Cl2N13O28P/c1-50(2)19-10-8-6-7-9-11-20-73(120)106-82-85(123)87(125)90(98(134)135)142-99(82)141-89-70-43-55-44-71(89)138-66-30-25-54(41-62(66)101)83(121)81-97(133)110-79(92(128)104-31-18-32-112(4)5)60-45-56(117)46-68(139-100-88(126)86(124)84(122)72(49-116)140-100)74(60)59-40-52(23-28-64(59)118)77(94(130)111-81)107-95(131)78(55)108-96(132)80-61-47-58(48-69(75(61)102)143-144(113-33-12-13-34-113,114-35-14-15-36-114)115-37-16-17-38-115)137-67-42-53(24-29-65(67)119)76(103-3)93(129)105-63(91(127)109-80)39-51-21-26-57(136-70)27-22-51/h21-30,40-48,50,63,72,76-88,90,99-100,103,116,121-126H,6-20,31-39,49H2,1-5H3,(H11-,104,105,106,107,108,109,110,111,117,118,119,120,127,128,129,130,131,132,133,134,135)/p+1/t63-,72-,76+,77-,78-,79-,80+,81+,82-,83-,84-,85-,86+,87+,88+,90+,99-,100+/m1/s1
• InChIKey: OKXFNTQLZJPOPV-RREGEWNPSA-O
• XLogP: 6.81
• TPSA: 571.23 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.03
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

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 [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium?

The IUPAC name of [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium (CID 135690141) is [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium.

What is the SMILES notation for [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium?

The canonical SMILES for [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium 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)CCCCCCCCC(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 [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium?

The InChIKey is OKXFNTQLZJPOPV-RREGEWNPSA-O. The full InChI is InChI=1S/C100H122Cl2N13O28P/c1-50(2)19-10-8-6-7-9-11-20-73(120)106-82-85(123)87(125)90(98(134)135)142-99(82)141-89-70-43-55-44-71(89)138-66-30-25-54(41-62(66)101)83(121)81-97(133)110-79(92(128)104-31-18-32-112(4)5)60-45-56(117)46-68(139-100-88(126)86(124)84(122)72(49-116)140-100)74(60)59-40-52(23-28-64(59)118)77(94(130)111-81)107-95(131)78(55)108-96(132)80-61-47-58(48-69(75(61)102)143-144(113-33-12-13-34-113,114-35-14-15-36-114)115-37-16-17-38-115)137-67-42-53(24-29-65(67)119)76(103-3)93(129)105-63(91(127)109-80)39-51-21-26-57(136-70)27-22-51/h21-30,40-48,50,63,72,76-88,90,99-100,103,116,121-126H,6-20,31-39,49H2,1-5H3,(H11-,104,105,106,107,108,109,110,111,117,118,119,120,127,128,129,130,131,132,133,134,135)/p+1/t63-,72-,76+,77-,78-,79-,80+,81+,82-,83-,84-,85-,86+,87+,88+,90+,99-,100+/m1/s1.

What are the key properties of [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium?

[(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium has a molecular weight of 2057.03 g/mol, XLogP of 6.81, 27 rotatable bonds, 20 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(10-methylundecanoylamino)oxan-2-yl]oxy-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-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-31-yl]oxy-tripyrrolidin-1-ylphosphanium is sourced from PubChem (CID 135690141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).