[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid

C51H92N3O30P3 — CID 160696278

About [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid

[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid (PubChem CID 160696278) has the molecular formula C51H92N3O30P3 and a molecular weight of 1320.21 g/mol. Its IUPAC name is [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid
• PubChem CID: 160696278
• Molecular Formula: C51H92N3O30P3
• Molecular Weight: 1320.21 g/mol
• Exact Mass: 1319.50
• IUPAC Name: [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid
• SMILES: CC(C)P(=O)(O)OC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3C[C@@H](O)CN3C(=O)CCCO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3C)CN2C(=O)CCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)CN1C(=O)CCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C
• InChI: InChI=1S/C51H92N3O30P3/c1-27(2)85(68,69)77-24-32-16-35(19-53(32)41(60)10-7-13-75-50-29(4)44(63)47(66)38(22-56)81-50)83-87(72,73)79-26-33-17-36(20-54(33)42(61)11-8-14-76-51-30(5)45(64)48(67)39(23-57)82-51)84-86(70,71)78-25-31-15-34(58)18-52(31)40(59)9-6-12-74-49-28(3)43(62)46(65)37(21-55)80-49/h27-39,43-51,55-58,62-67H,6-26H2,1-5H3,(H,68,69)(H,70,71)(H,72,73)/t28-,29-,30-,31-,32-,33-,34+,35+,36+,37?,38?,39?,43?,44?,45?,46-,47-,48-,49+,50+,51+/m0/s1
• InChIKey: RQAORKSAASLTBD-HDCPTWCJSA-N
• XLogP: -2.62
• TPSA: 476.66 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.21
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

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 [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid?

The IUPAC name of [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid (CID 160696278) is [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid.

What is the SMILES notation for [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid?

The canonical SMILES for [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid is CC(C)P(=O)(O)OC[C@@H]1C[C@@H](OP(=O)(O)OC[C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3C[C@@H](O)CN3C(=O)CCCO[C@@H]3OC(CO)[C@H](O)C(O)[C@@H]3C)CN2C(=O)CCCO[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2C)CN1C(=O)CCCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1C.

What is the InChIKey of [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid?

The InChIKey is RQAORKSAASLTBD-HDCPTWCJSA-N. The full InChI is InChI=1S/C51H92N3O30P3/c1-27(2)85(68,69)77-24-32-16-35(19-53(32)41(60)10-7-13-75-50-29(4)44(63)47(66)38(22-56)81-50)83-87(72,73)79-26-33-17-36(20-54(33)42(61)11-8-14-76-51-30(5)45(64)48(67)39(23-57)82-51)84-86(70,71)78-25-31-15-34(58)18-52(31)40(59)9-6-12-74-49-28(3)43(62)46(65)37(21-55)80-49/h27-39,43-51,55-58,62-67H,6-26H2,1-5H3,(H,68,69)(H,70,71)(H,72,73)/t28-,29-,30-,31-,32-,33-,34+,35+,36+,37?,38?,39?,43?,44?,45?,46-,47-,48-,49+,50+,51+/m0/s1.

What are the key properties of [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid?

[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid has a molecular weight of 1320.21 g/mol, XLogP of -2.62, 32 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methoxy-propan-2-ylphosphinic acid is sourced from PubChem (CID 160696278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).