tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate

C38H70N2O21P2 — CID 157240524

About tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate

tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate (PubChem CID 157240524) has the molecular formula C38H70N2O21P2 and a molecular weight of 952.92 g/mol. Its IUPAC name is tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate
• PubChem CID: 157240524
• Molecular Formula: C38H70N2O21P2
• Molecular Weight: 952.92 g/mol
• Exact Mass: 952.39
• IUPAC Name: tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate
• SMILES: CC1C(OCCCCC(=O)N2C[C@H](O)C[C@H]2COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)OC(C)(C)C)N(C(=O)CCCCOC3OC(CO)C(O)C(O)C3C)C2)OC(CO)C(O)C1O
• InChI: InChI=1S/C38H70N2O21P2/c1-22-32(46)34(48)28(18-41)58-36(22)54-12-8-6-10-30(44)39-16-26(43)14-24(39)20-56-62(50,51)60-27-15-25(21-57-63(52,53)61-38(3,4)5)40(17-27)31(45)11-7-9-13-55-37-23(2)33(47)35(49)29(19-42)59-37/h22-29,32-37,41-43,46-49H,6-21H2,1-5H3,(H,50,51)(H,52,53)/t22?,23?,24-,25-,26+,27+,28?,29?,32?,33?,34?,35?,36?,37?/m0/s1
• InChIKey: NAFVSEHBVOIVBL-POUVQKLKSA-N
• XLogP: -0.49
• TPSA: 330.67 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.92
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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 tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate?

The IUPAC name of tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate (CID 157240524) is tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate is CC1C(OCCCCC(=O)N2C[C@H](O)C[C@H]2COP(=O)(O)O[C@@H]2C[C@@H](COP(=O)(O)OC(C)(C)C)N(C(=O)CCCCOC3OC(CO)C(O)C(O)C3C)C2)OC(CO)C(O)C1O.

What is the InChIKey of tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate?

The InChIKey is NAFVSEHBVOIVBL-POUVQKLKSA-N. The full InChI is InChI=1S/C38H70N2O21P2/c1-22-32(46)34(48)28(18-41)58-36(22)54-12-8-6-10-30(44)39-16-26(43)14-24(39)20-56-62(50,51)60-27-15-25(21-57-63(52,53)61-38(3,4)5)40(17-27)31(45)11-7-9-13-55-37-23(2)33(47)35(49)29(19-42)59-37/h22-29,32-37,41-43,46-49H,6-21H2,1-5H3,(H,50,51)(H,52,53)/t22?,23?,24-,25-,26+,27+,28?,29?,32?,33?,34?,35?,36?,37?/m0/s1.

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

tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate has a molecular weight of 952.92 g/mol, XLogP of -0.49, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-[[(2S,4R)-1-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoyl]-4-hydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl]oxypyrrolidin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 157240524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).