2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C75H137N3O31 — CID 163114314

About 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 163114314) has the molecular formula C75H137N3O31 and a molecular weight of 1576.91 g/mol. Its IUPAC name is 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 163114314
• Molecular Formula: C75H137N3O31
• Molecular Weight: 1576.91 g/mol
• Exact Mass: 1575.92
• IUPAC Name: 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(COC2(C(=O)O)CC(OC3(C(=O)O)CC(O)C(NC(=O)COC4OC(C)C(O)C(O)C4O)C(C(O)C(O)CO)O3)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C75H137N3O31/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-49(83)69(97)77-47(59(89)48(82)35-32-29-26-24-21-22-25-28-31-34-44(2)3)41-102-71-66(96)64(94)62(92)54(106-71)42-104-74(72(98)99)38-53(57(76-46(5)81)68(108-74)61(91)52(86)40-80)107-75(73(100)101)37-50(84)56(67(109-75)60(90)51(85)39-79)78-55(87)43-103-70-65(95)63(93)58(88)45(4)105-70/h44-45,47-54,56-68,70-71,79-80,82-86,88-96H,6-43H2,1-5H3,(H,76,81)(H,77,97)(H,78,87)(H,98,99)(H,100,101)
• InChIKey: VDLYPVNZMNJQBJ-UHFFFAOYSA-N
• XLogP: 0.31
• TPSA: 559.42 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.91
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 163114314) is 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(COC2(C(=O)O)CC(OC3(C(=O)O)CC(O)C(NC(=O)COC4OC(C)C(O)C(O)C4O)C(C(O)C(O)CO)O3)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCC(C)C.

What is the InChIKey of 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is VDLYPVNZMNJQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H137N3O31/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-49(83)69(97)77-47(59(89)48(82)35-32-29-26-24-21-22-25-28-31-34-44(2)3)41-102-71-66(96)64(94)62(92)54(106-71)42-104-74(72(98)99)38-53(57(76-46(5)81)68(108-74)61(91)52(86)40-80)107-75(73(100)101)37-50(84)56(67(109-75)60(90)51(85)39-79)78-55(87)43-103-70-65(95)63(93)58(88)45(4)105-70/h44-45,47-54,56-68,70-71,79-80,82-86,88-96H,6-43H2,1-5H3,(H,76,81)(H,77,97)(H,78,87)(H,98,99)(H,100,101).

What are the key properties of 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1576.91 g/mol, XLogP of 0.31, 57 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-acetamido-2-carboxy-2-[[6-[3,4-dihydroxy-2-(2-hydroxytricosanoylamino)-16-methylheptadecoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(1,2,3-trihydroxypropyl)oxan-4-yl]oxy-4-hydroxy-5-[[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 163114314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).