(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C45H71N3O26 — CID 59939220

About (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 59939220) has the molecular formula C45H71N3O26 and a molecular weight of 1070.06 g/mol. Its IUPAC name is (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 59939220
• Molecular Formula: C45H71N3O26
• Molecular Weight: 1070.06 g/mol
• Exact Mass: 1069.43
• IUPAC Name: (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](OC2OC(CO)[C@@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O[C@@H]2OC(C)[C@H](O)C(O)C2O)C1NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C45H71N3O26/c1-19-30(57)33(60)34(61)42(68-19)72-38-29(48-40(63)21-11-12-26(55)46-15-21)41(67-13-9-7-5-4-6-8-10-27(56)66-3)70-25(18-51)36(38)71-43-35(62)39(32(59)24(17-50)69-43)74-45(44(64)65)14-22(53)28(47-20(2)52)37(73-45)31(58)23(54)16-49/h11-12,15,19,22-25,28-39,41-43,49-51,53-54,57-62H,4-10,13-14,16-18H2,1-3H3,(H,46,55)(H,47,52)(H,48,63)(H,64,65)/t19?,22?,23?,24?,25?,28-,29?,30+,31?,32-,33?,34?,35?,36+,37?,38?,39?,41-,42+,43?,45+/m1/s1
• InChIKey: VCTVRKGBTDKUQW-YWHXRSFFSA-N
• XLogP: -6.32
• TPSA: 451.03 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.06
LogP ≤ 5	-6.32
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 59939220) is (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](OC2OC(CO)[C@@H](O)C(O[C@]3(C(=O)O)CC(O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O[C@@H]2OC(C)[C@H](O)C(O)C2O)C1NC(=O)c1ccc(=O)[nH]c1.

What is the InChIKey of (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is VCTVRKGBTDKUQW-YWHXRSFFSA-N. The full InChI is InChI=1S/C45H71N3O26/c1-19-30(57)33(60)34(61)42(68-19)72-38-29(48-40(63)21-11-12-26(55)46-15-21)41(67-13-9-7-5-4-6-8-10-27(56)66-3)70-25(18-51)36(38)71-43-35(62)39(32(59)24(17-50)69-43)74-45(44(64)65)14-22(53)28(47-20(2)52)37(73-45)31(58)23(54)16-49/h11-12,15,19,22-25,28-39,41-43,49-51,53-54,57-62H,4-10,13-14,16-18H2,1-3H3,(H,46,55)(H,47,52)(H,48,63)(H,64,65)/t19?,22?,23?,24?,25?,28-,29?,30+,31?,32-,33?,34?,35?,36+,37?,38?,39?,41-,42+,43?,45+/m1/s1.

What are the key properties of (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

(2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1070.06 g/mol, XLogP of -6.32, 25 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-acetamido-2-[(3R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,6R)-2-(hydroxymethyl)-6-(9-methoxy-9-oxononoxy)-5-[(6-oxo-1H-pyridine-3-carbonyl)amino]-4-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 59939220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).