bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate

C116H192N2O17P2 — CID 177496644

About bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate

bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate (PubChem CID 177496644) has the molecular formula C116H192N2O17P2 and a molecular weight of 1948.76 g/mol. Its IUPAC name is bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate
• PubChem CID: 177496644
• Molecular Formula: C116H192N2O17P2
• Molecular Weight: 1948.76 g/mol
• Exact Mass: 1947.37
• IUPAC Name: bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate
• SMILES: CC(=O)N[C@H]1[C@H](OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=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)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C116H192N2O17P2/c1-85(2)43-24-44-86(3)45-25-46-87(4)47-26-48-88(5)49-27-50-89(6)51-28-52-90(7)53-29-54-91(8)55-30-56-92(9)57-31-58-93(10)59-32-60-94(11)61-33-62-95(12)63-34-64-96(13)65-35-66-97(14)67-36-68-98(15)69-37-70-99(16)71-38-72-100(17)73-39-74-101(18)75-40-76-102(19)77-41-78-103(20)79-42-80-104(21)81-82-130-136(127,128)135-137(129,133-115-109(117-105(22)121)113(125)111(123)107(83-119)131-115)134-116-110(118-106(23)122)114(126)112(124)108(84-120)132-116/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,104,107-116,119-120,123-126H,24-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80-84H2,1-23H3,(H,117,121)(H,118,122)(H,127,128)/b86-45+,87-47+,88-49+,89-51+,90-53+,91-55+,92-57+,93-59+,94-61+,95-63+,96-65+,97-67+,98-69+,99-71+,100-73+,101-75+,102-77+,103-79-/t104?,107-,108-,109-,110-,111-,112-,113-,114-,115+,116+/m1/s1
• InChIKey: IODJXKRNNUWPFB-MLNDOTSDSA-N
• XLogP: 30.00
• TPSA: 289.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 71
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.76
LogP ≤ 5	30.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate?

The IUPAC name of bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate (CID 177496644) is bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate.

What is the SMILES notation for bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate?

The canonical SMILES for bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate is CC(=O)N[C@H]1[C@H](OP(=O)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=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)CC/C=C(\C)CCC=C(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate?

The InChIKey is IODJXKRNNUWPFB-MLNDOTSDSA-N. The full InChI is InChI=1S/C116H192N2O17P2/c1-85(2)43-24-44-86(3)45-25-46-87(4)47-26-48-88(5)49-27-50-89(6)51-28-52-90(7)53-29-54-91(8)55-30-56-92(9)57-31-58-93(10)59-32-60-94(11)61-33-62-95(12)63-34-64-96(13)65-35-66-97(14)67-36-68-98(15)69-37-70-99(16)71-38-72-100(17)73-39-74-101(18)75-40-76-102(19)77-41-78-103(20)79-42-80-104(21)81-82-130-136(127,128)135-137(129,133-115-109(117-105(22)121)113(125)111(123)107(83-119)131-115)134-116-110(118-106(23)122)114(126)112(124)108(84-120)132-116/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,104,107-116,119-120,123-126H,24-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80-84H2,1-23H3,(H,117,121)(H,118,122)(H,127,128)/b86-45+,87-47+,88-49+,89-51+,90-53+,91-55+,92-57+,93-59+,94-61+,95-63+,96-65+,97-67+,98-69+,99-71+,100-73+,101-75+,102-77+,103-79-/t104?,107-,108-,109-,110-,111-,112-,113-,114-,115+,116+/m1/s1.

What are the key properties of bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate?

bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate has a molecular weight of 1948.76 g/mol, XLogP of 30.00, 71 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E,62E,66E,70E,74E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71,75,79-icosamethyloctaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70,74,78-nonadecaenoxy]phosphoryl] phosphate is sourced from PubChem (CID 177496644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).