[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate

C111H184N2O17P2 — CID 101128848

About [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate

[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate (PubChem CID 101128848) has the molecular formula C111H184N2O17P2 and a molecular weight of 1880.64 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 101128848
• Molecular Formula: C111H184N2O17P2
• Molecular Weight: 1880.64 g/mol
• Exact Mass: 1879.31
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
• InChI: InChI=1S/C111H184N2O17P2/c1-81(2)41-23-42-82(3)43-24-44-83(4)45-25-46-84(5)47-26-48-85(6)49-27-50-86(7)51-28-52-87(8)53-29-54-88(9)55-30-56-89(10)57-31-58-90(11)59-32-60-91(12)61-33-62-92(13)63-34-64-93(14)65-35-66-94(15)67-36-68-95(16)69-37-70-96(17)71-38-72-97(18)73-39-74-98(19)75-40-76-99(20)77-78-125-131(121,122)130-132(123,124)129-111-105(113-101(22)117)108(120)109(103(80-115)127-111)128-110-104(112-100(21)116)107(119)106(118)102(79-114)126-110/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,99,102-111,114-115,118-120H,23-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76-80H2,1-22H3,(H,112,116)(H,113,117)(H,121,122)(H,123,124)/b82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69+,96-71+,97-73+,98-75+/t99?,102-,103-,104-,105-,106-,107-,108-,109-,110+,111-/m1/s1
• InChIKey: SNWJHZDPOQLZSU-NZBOHRQQSA-N
• XLogP: 28.27
• TPSA: 289.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 68
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1880.64
LogP ≤ 5	28.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate (CID 101128848) is [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCCC(C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate?

The InChIKey is SNWJHZDPOQLZSU-NZBOHRQQSA-N. The full InChI is InChI=1S/C111H184N2O17P2/c1-81(2)41-23-42-82(3)43-24-44-83(4)45-25-46-84(5)47-26-48-85(6)49-27-50-86(7)51-28-52-87(8)53-29-54-88(9)55-30-56-89(10)57-31-58-90(11)59-32-60-91(12)61-33-62-92(13)63-34-64-93(14)65-35-66-94(15)67-36-68-95(16)69-37-70-96(17)71-38-72-97(18)73-39-74-98(19)75-40-76-99(20)77-78-125-131(121,122)130-132(123,124)129-111-105(113-101(22)117)108(120)109(103(80-115)127-111)128-110-104(112-100(21)116)107(119)106(118)102(79-114)126-110/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,99,102-111,114-115,118-120H,23-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76-80H2,1-22H3,(H,112,116)(H,113,117)(H,121,122)(H,123,124)/b82-43+,83-45+,84-47+,85-49+,86-51+,87-53+,88-55+,89-57+,90-59+,91-61+,92-63+,93-65+,94-67+,95-69+,96-71+,97-73+,98-75+/t99?,102-,103-,104-,105-,106-,107-,108-,109-,110+,111-/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate?

[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate has a molecular weight of 1880.64 g/mol, XLogP of 28.27, 68 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75-nonadecamethylhexaheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74-octadecaenoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 101128848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).