(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C49H71N3O24 — CID 90664203

About (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 90664203) has the molecular formula C49H71N3O24 and a molecular weight of 1086.10 g/mol. Its IUPAC name is (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 90664203
• Molecular Formula: C49H71N3O24
• Molecular Weight: 1086.10 g/mol
• Exact Mass: 1085.44
• IUPAC Name: (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C=CC(=O)NCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc2ccccc2c1
• InChI: InChI=1S/C49H71N3O24/c1-4-31(59)50-15-9-5-6-10-16-69-45-33(52-44(66)26-14-13-24-11-7-8-12-25(24)17-26)42(74-46-38(64)37(63)34(60)22(2)70-46)40(30(21-55)72-45)73-47-39(65)43(36(62)29(20-54)71-47)76-49(48(67)68)18-27(57)32(51-23(3)56)41(75-49)35(61)28(58)19-53/h4,7-8,11-14,17,22,27-30,32-43,45-47,53-55,57-58,60-65H,1,5-6,9-10,15-16,18-21H2,2-3H3,(H,50,59)(H,51,56)(H,52,66)(H,67,68)/t22-,27+,28+,29-,30-,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,45+,46-,47-,49-/m0/s1
• InChIKey: MYHGBRMNNLVXTE-KOXBGWPFSA-N
• XLogP: -4.89
• TPSA: 420.97 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.10
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 90664203) is (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C=CC(=O)NCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(=O)c1ccc2ccccc2c1.

What is the InChIKey of (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is MYHGBRMNNLVXTE-KOXBGWPFSA-N. The full InChI is InChI=1S/C49H71N3O24/c1-4-31(59)50-15-9-5-6-10-16-69-45-33(52-44(66)26-14-13-24-11-7-8-12-25(24)17-26)42(74-46-38(64)37(63)34(60)22(2)70-46)40(30(21-55)72-45)73-47-39(65)43(36(62)29(20-54)71-47)76-49(48(67)68)18-27(57)32(51-23(3)56)41(75-49)35(61)28(58)19-53/h4,7-8,11-14,17,22,27-30,32-43,45-47,53-55,57-58,60-65H,1,5-6,9-10,15-16,18-21H2,2-3H3,(H,50,59)(H,51,56)(H,52,66)(H,67,68)/t22-,27+,28+,29-,30-,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,45+,46-,47-,49-/m0/s1.

What are the key properties of (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1086.10 g/mol, XLogP of -4.89, 24 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R,6R)-5-acetamido-2-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-5-(naphthalene-2-carbonylamino)-6-[6-(prop-2-enoylamino)hexoxy]-4-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 90664203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).