[(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate

C34H63N3O17P2 — CID 157102653

About [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate

[(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 157102653) has the molecular formula C34H63N3O17P2 and a molecular weight of 847.83 g/mol. Its IUPAC name is [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 157102653
• Molecular Formula: C34H63N3O17P2
• Molecular Weight: 847.83 g/mol
• Exact Mass: 847.36
• IUPAC Name: [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate
• SMILES: COC[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)CCCCCCC(=O)CCCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3C)CN2)CN1
• InChI: InChI=1S/C34H63N3O17P2/c1-22-32(42)33(43)30(18-38)52-34(22)49-11-7-9-26(39)8-5-3-4-6-10-31(41)37-17-27(40)14-25(37)21-51-56(46,47)54-29-13-24(36-16-29)20-50-55(44,45)53-28-12-23(19-48-2)35-15-28/h22-25,27-30,32-36,38,40,42-43H,3-21H2,1-2H3,(H,44,45)(H,46,47)/t22?,23-,24-,25-,27+,28+,29+,30?,32+,33-,34+/m0/s1
• InChIKey: IGFUNNOYQPFQAL-ZIOZNAOUSA-N
• XLogP: 0.10
• TPSA: 281.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.83
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

The IUPAC name of [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate (CID 157102653) is [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

The canonical SMILES for [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate is COC[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)CCCCCCC(=O)CCCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3C)CN2)CN1.

What is the InChIKey of [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

The InChIKey is IGFUNNOYQPFQAL-ZIOZNAOUSA-N. The full InChI is InChI=1S/C34H63N3O17P2/c1-22-32(42)33(43)30(18-38)52-34(22)49-11-7-9-26(39)8-5-3-4-6-10-31(41)37-17-27(40)14-25(37)21-51-56(46,47)54-29-13-24(36-16-29)20-50-55(44,45)53-28-12-23(19-48-2)35-15-28/h22-25,27-30,32-36,38,40,42-43H,3-21H2,1-2H3,(H,44,45)(H,46,47)/t22?,23-,24-,25-,27+,28+,29+,30?,32+,33-,34+/m0/s1.

What are the key properties of [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate?

[(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 847.83 g/mol, XLogP of 0.10, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 157102653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).