3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate

C68H125N4O35P3 — CID 167598082

About 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate

3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate (PubChem CID 167598082) has the molecular formula C68H125N4O35P3 and a molecular weight of 1651.66 g/mol. Its IUPAC name is 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate
• PubChem CID: 167598082
• Molecular Formula: C68H125N4O35P3
• Molecular Weight: 1651.66 g/mol
• Exact Mass: 1650.73
• IUPAC Name: 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate
• SMILES: COCC(COCCCOP(=O)(O)OCC1CCN(C(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CC1
• InChI: InChI=1S/C68H125N4O35P3/c1-46-59(80)61(82)52(38-73)103-65(46)96-32-8-5-15-56(78)71-25-19-50(20-26-71)106-109(88,89)100-36-12-30-94-44-68(42-92-4,45-95-31-13-37-101-110(90,91)107-51-21-27-72(28-22-51)57(79)16-6-9-33-97-66-47(2)60(81)62(83)53(39-74)104-66)43-93-29-11-35-99-108(86,87)102-41-49-17-23-70(24-18-49)55(77)14-7-10-34-98-67-58(69-48(3)76)64(85)63(84)54(40-75)105-67/h46-47,49-54,58-67,73-75,80-85H,5-45H2,1-4H3,(H,69,76)(H,86,87)(H,88,89)(H,90,91)/t46?,47?,52?,53?,54?,58?,59-,60-,61+,62+,63+,64-,65-,66-,67-,68?/m1/s1
• InChIKey: KIMYOQCOVKHUIE-BXEVYDJBSA-N
• XLogP: 0.12
• TPSA: 531.68 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 52
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.66
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	13
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 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate?

The IUPAC name of 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate (CID 167598082) is 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate.

What is the SMILES notation for 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate?

The canonical SMILES for 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate is COCC(COCCCOP(=O)(O)OCC1CCN(C(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(C)=O)CC1)(COCCCOP(=O)(O)OC1CCN(C(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CC1)COCCCOP(=O)(O)OC1CCN(C(=O)CCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CC1.

What is the InChIKey of 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate?

The InChIKey is KIMYOQCOVKHUIE-BXEVYDJBSA-N. The full InChI is InChI=1S/C68H125N4O35P3/c1-46-59(80)61(82)52(38-73)103-65(46)96-32-8-5-15-56(78)71-25-19-50(20-26-71)106-109(88,89)100-36-12-30-94-44-68(42-92-4,45-95-31-13-37-101-110(90,91)107-51-21-27-72(28-22-51)57(79)16-6-9-33-97-66-47(2)60(81)62(83)53(39-74)104-66)43-93-29-11-35-99-108(86,87)102-41-49-17-23-70(24-18-49)55(77)14-7-10-34-98-67-58(69-48(3)76)64(85)63(84)54(40-75)105-67/h46-47,49-54,58-67,73-75,80-85H,5-45H2,1-4H3,(H,69,76)(H,86,87)(H,88,89)(H,90,91)/t46?,47?,52?,53?,54?,58?,59-,60-,61+,62+,63+,64-,65-,66-,67-,68?/m1/s1.

What are the key properties of 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate?

3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate has a molecular weight of 1651.66 g/mol, XLogP of 0.12, 52 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[1-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]piperidin-4-yl]methoxy-hydroxyphosphoryl]oxypropoxymethyl]-2-[3-[[1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl]oxy-hydroxyphosphoryl]oxypropoxymethyl]-3-methoxypropoxy]propyl [1-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]piperidin-4-yl] hydrogen phosphate is sourced from PubChem (CID 167598082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).