[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane

C51H93N3O28P2 — CID 159428519

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

[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane (PubChem CID 159428519) has the molecular formula C51H93N3O28P2 and a molecular weight of 1258.25 g/mol. Its IUPAC name is [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane.

Molecular Properties

• Compound Name: [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane
• PubChem CID: 159428519
• Molecular Formula: C51H93N3O28P2
• Molecular Weight: 1258.25 g/mol
• Exact Mass: 1257.54
• IUPAC Name: [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane
• SMILES: CC.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)CCCO[C@@H]3OC(CO)[C@H](O)C(O)C3C)CN2C(=O)CCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CN1C(=O)CCCO[C@@H]1OC(CO)[C@H](O)C(O)C1C
• InChI: InChI=1S/C49H87N3O28P2.C2H6/c1-26-41(60)44(63)35(20-53)76-47(26)71-11-5-8-38(57)50-17-32(56)14-29(50)24-74-81(66,67)80-34-16-31(52(19-34)40(59)10-7-13-73-49-28(3)43(62)46(65)37(22-55)78-49)25-75-82(68,69)79-33-15-30(23-70-4)51(18-33)39(58)9-6-12-72-48-27(2)42(61)45(64)36(21-54)77-48;1-2/h26-37,41-49,53-56,60-65H,5-25H2,1-4H3,(H,66,67)(H,68,69);1-2H3/t26?,27?,28?,29-,30-,31-,32+,33+,34+,35?,36?,37?,41?,42?,43+,44-,45-,46-,47+,48+,49+;/m0./s1
• InChIKey: LQRKDCCYDZYYJQ-WLNQZGRJSA-N
• XLogP: -2.56
• TPSA: 439.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.25
LogP ≤ 5	-2.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane (CID 159428519) is [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane.

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

The canonical SMILES for [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane is CC.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)CCCO[C@@H]3OC(CO)[C@H](O)C(O)C3C)CN2C(=O)CCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)CN1C(=O)CCCO[C@@H]1OC(CO)[C@H](O)C(O)C1C.

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

The InChIKey is LQRKDCCYDZYYJQ-WLNQZGRJSA-N. The full InChI is InChI=1S/C49H87N3O28P2.C2H6/c1-26-41(60)44(63)35(20-53)76-47(26)71-11-5-8-38(57)50-17-32(56)14-29(50)24-74-81(66,67)80-34-16-31(52(19-34)40(59)10-7-13-73-49-28(3)43(62)46(65)37(22-55)78-49)25-75-82(68,69)79-33-15-30(23-70-4)51(18-33)39(58)9-6-12-72-48-27(2)42(61)45(64)36(21-54)77-48;1-2/h26-37,41-49,53-56,60-65H,5-25H2,1-4H3,(H,66,67)(H,68,69);1-2H3/t26?,27?,28?,29-,30-,31-,32+,33+,34+,35?,36?,37?,41?,42?,43+,44-,45-,46-,47+,48+,49+;/m0./s1.

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

[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane has a molecular weight of 1258.25 g/mol, XLogP of -2.56, 30 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-[[(2S,4R)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl [(3R,5S)-1-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] hydrogen phosphate;ethane is sourced from PubChem (CID 159428519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).