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

C70H123N3O31P2 — CID 159669641

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

[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate (PubChem CID 159669641) has the molecular formula C70H123N3O31P2 and a molecular weight of 1564.69 g/mol. Its IUPAC name is [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate
• PubChem CID: 159669641
• Molecular Formula: C70H123N3O31P2
• Molecular Weight: 1564.69 g/mol
• Exact Mass: 1563.76
• IUPAC Name: [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)CN2C(=O)CCCCCCC(=O)CCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CN1C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C70H123N3O31P2/c1-44-62(84)65(87)56(38-74)100-68(44)95-29-17-23-50(77)20-11-5-8-14-26-59(81)71-35-53(80)32-47(71)42-98-105(90,91)104-55-34-49(73(37-55)61(83)28-16-10-7-13-22-52(79)25-19-31-97-70-46(3)64(86)67(89)58(40-76)102-70)43-99-106(92,93)103-54-33-48(41-94-4)72(36-54)60(82)27-15-9-6-12-21-51(78)24-18-30-96-69-45(2)63(85)66(88)57(39-75)101-69/h44-49,53-58,62-70,74-76,80,84-89H,5-43H2,1-4H3,(H,90,91)(H,92,93)/t44?,45?,46?,47-,48-,49-,53+,54+,55+,56?,57?,58?,62+,63+,64+,65-,66-,67-,68+,69+,70+/m0/s1
• InChIKey: MZLLHPCXFXZDTA-HUYRLRNVSA-N
• XLogP: 2.15
• TPSA: 490.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 51
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.69
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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

The IUPAC name of [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate (CID 159669641) is [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate.

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

The canonical SMILES for [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)CN2C(=O)CCCCCCC(=O)CCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CN1C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

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

The InChIKey is MZLLHPCXFXZDTA-HUYRLRNVSA-N. The full InChI is InChI=1S/C70H123N3O31P2/c1-44-62(84)65(87)56(38-74)100-68(44)95-29-17-23-50(77)20-11-5-8-14-26-59(81)71-35-53(80)32-47(71)42-98-105(90,91)104-55-34-49(73(37-55)61(83)28-16-10-7-13-22-52(79)25-19-31-97-70-46(3)64(86)67(89)58(40-76)102-70)43-99-106(92,93)103-54-33-48(41-94-4)72(36-54)60(82)27-15-9-6-12-21-51(78)24-18-30-96-69-45(2)63(85)66(88)57(39-75)101-69/h44-49,53-58,62-70,74-76,80,84-89H,5-43H2,1-4H3,(H,90,91)(H,92,93)/t44?,45?,46?,47-,48-,49-,53+,54+,55+,56?,57?,58?,62+,63+,64+,65-,66-,67-,68+,69+,70+/m0/s1.

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

[(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate has a molecular weight of 1564.69 g/mol, XLogP of 2.15, 51 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-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)-1-[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate is sourced from PubChem (CID 159669641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).