3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid

C41H73N3O27 — CID 87121210

About 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid

3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid (PubChem CID 87121210) has the molecular formula C41H73N3O27 and a molecular weight of 1040.03 g/mol. Its IUPAC name is 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid
• PubChem CID: 87121210
• Molecular Formula: C41H73N3O27
• Molecular Weight: 1040.03 g/mol
• Exact Mass: 1039.44
• IUPAC Name: 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid
• SMILES: O=C(O)CCOCC(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C41H73N3O27/c45-15-22-29(53)32(56)35(59)38(69-22)66-12-5-42-25(48)1-8-62-18-41(21-65-11-4-28(51)52,19-63-9-2-26(49)43-6-13-67-39-36(60)33(57)30(54)23(16-46)70-39)20-64-10-3-27(50)44-7-14-68-40-37(61)34(58)31(55)24(17-47)71-40/h22-24,29-40,45-47,53-61H,1-21H2,(H,42,48)(H,43,49)(H,44,50)(H,51,52)/t22-,23-,24-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1
• InChIKey: ZVLIRSCQGXOTBP-KUGDIEPSSA-N
• XLogP: -9.52
• TPSA: 459.66 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.03
LogP ≤ 5	-9.52
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid?

The IUPAC name of 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid (CID 87121210) is 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid.

What is the SMILES notation for 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid?

The canonical SMILES for 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid is O=C(O)CCOCC(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)(COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)COCCC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid?

The InChIKey is ZVLIRSCQGXOTBP-KUGDIEPSSA-N. The full InChI is InChI=1S/C41H73N3O27/c45-15-22-29(53)32(56)35(59)38(69-22)66-12-5-42-25(48)1-8-62-18-41(21-65-11-4-28(51)52,19-63-9-2-26(49)43-6-13-67-39-36(60)33(57)30(54)23(16-46)70-39)20-64-10-3-27(50)44-7-14-68-40-37(61)34(58)31(55)24(17-47)71-40/h22-24,29-40,45-47,53-61H,1-21H2,(H,42,48)(H,43,49)(H,44,50)(H,51,52)/t22-,23-,24-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+/m1/s1.

What are the key properties of 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid?

3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid has a molecular weight of 1040.03 g/mol, XLogP of -9.52, 35 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]-2,2-bis[[3-oxo-3-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propoxy]methyl]propoxy]propanoic acid is sourced from PubChem (CID 87121210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).