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

C104H173NO17P2 — CID 10931345

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

[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate (PubChem CID 10931345) has the molecular formula C104H173NO17P2 and a molecular weight of 1771.47 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 10931345
• Molecular Formula: C104H173NO17P2
• Molecular Weight: 1771.47 g/mol
• Exact Mass: 1770.22
• IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate
• SMILES: CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCC[C@@H](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]2O)[C@@H]1O
• InChI: InChI=1S/C104H173NO17P2/c1-76(2)38-21-39-77(3)40-22-41-78(4)42-23-43-79(5)44-24-45-80(6)46-25-47-81(7)48-26-49-82(8)50-27-51-83(9)52-28-53-84(10)54-29-55-85(11)56-30-57-86(12)58-31-59-87(13)60-32-61-88(14)62-33-63-89(15)64-34-65-90(16)66-35-67-91(17)68-36-69-92(18)70-37-71-93(19)72-73-117-123(113,114)122-124(115,116)121-103-97(105-94(20)108)99(110)102(96(75-107)119-103)120-104-101(112)100(111)98(109)95(74-106)118-104/h38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,93,95-104,106-107,109-112H,21-37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-75H2,1-20H3,(H,105,108)(H,113,114)(H,115,116)/b77-40+,78-42+,79-44-,80-46-,81-48-,82-50-,83-52-,84-54-,85-56-,86-58-,87-60-,88-62-,89-64-,90-66-,91-68-,92-70-/t93-,95+,96+,97+,98+,99+,100-,101+,102+,103+,104-/m0/s1
• InChIKey: RVYNWJQXJAKHCN-KJVRKEOJSA-N
• XLogP: 26.40
• TPSA: 280.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 64
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1771.47
LogP ≤ 5	26.40
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-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate (CID 10931345) is [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OCC[C@@H](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]2O)[C@@H]1O.

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

The InChIKey is RVYNWJQXJAKHCN-KJVRKEOJSA-N. The full InChI is InChI=1S/C104H173NO17P2/c1-76(2)38-21-39-77(3)40-22-41-78(4)42-23-43-79(5)44-24-45-80(6)46-25-47-81(7)48-26-49-82(8)50-27-51-83(9)52-28-53-84(10)54-29-55-85(11)56-30-57-86(12)58-31-59-87(13)60-32-61-88(14)62-33-63-89(15)64-34-65-90(16)66-35-67-91(17)68-36-69-92(18)70-37-71-93(19)72-73-117-123(113,114)122-124(115,116)121-103-97(105-94(20)108)99(110)102(96(75-107)119-103)120-104-101(112)100(111)98(109)95(74-106)118-104/h38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,93,95-104,106-107,109-112H,21-37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-75H2,1-20H3,(H,105,108)(H,113,114)(H,115,116)/b77-40+,78-42+,79-44-,80-46-,81-48-,82-50-,83-52-,84-54-,85-56-,86-58-,87-60-,88-62-,89-64-,90-66-,91-68-,92-70-/t93-,95+,96+,97+,98+,99+,100-,101+,102+,103+,104-/m0/s1.

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

[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate has a molecular weight of 1771.47 g/mol, XLogP of 26.40, 64 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-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(3S,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z,46Z,50Z,54Z,58Z,62E,66E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63,67,71-octadecamethyldoheptaconta-6,10,14,18,22,26,30,34,38,42,46,50,54,58,62,66,70-heptadecaenoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 10931345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).