N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

C44H77N3O30 — CID 130233707

About N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide

N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (PubChem CID 130233707) has the molecular formula C44H77N3O30 and a molecular weight of 1128.09 g/mol. Its IUPAC name is N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• PubChem CID: 130233707
• Molecular Formula: C44H77N3O30
• Molecular Weight: 1128.09 g/mol
• Exact Mass: 1127.46
• IUPAC Name: N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1OC1C(O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O)[C@@H](OC(CO)[C@H](C)O)O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)[C@@H](NC(C)=O)C2O)[C@@H](NC(C)=O)C1O
• InChI: InChI=1S/C44H77N3O30/c1-13(54)19(6-48)69-40(74-37-23(10-52)72-41(26(31(37)62)46-16(4)56)75-36-22(9-51)68-14(2)25(30(36)61)45-15(3)55)18(58)12-67-44-39(34(65)29(60)21(8-50)71-44)77-42-27(47-17(5)57)32(63)38(24(11-53)73-42)76-43-35(66)33(64)28(59)20(7-49)70-43/h13-14,18-44,48-54,58-66H,6-12H2,1-5H3,(H,45,55)(H,46,56)(H,47,57)/t13-,14-,18+,19?,20?,21+,22?,23?,24?,25+,26-,27-,28-,29+,30?,31?,32?,33?,34?,35-,36+,37+,38+,39?,40-,41-,42-,43-,44-/m0/s1
• InChIKey: UAAVIIYHVJYJPP-OJWDQFPQSA-N
• XLogP: -11.96
• TPSA: 512.51 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.09
LogP ≤ 5	-11.96
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (CID 130233707) is N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1OC1C(O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O)[C@@H](OC(CO)[C@H](C)O)O[C@@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)[C@@H](NC(C)=O)C2O)[C@@H](NC(C)=O)C1O.

What is the InChIKey of N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

The InChIKey is UAAVIIYHVJYJPP-OJWDQFPQSA-N. The full InChI is InChI=1S/C44H77N3O30/c1-13(54)19(6-48)69-40(74-37-23(10-52)72-41(26(31(37)62)46-16(4)56)75-36-22(9-51)68-14(2)25(30(36)61)45-15(3)55)18(58)12-67-44-39(34(65)29(60)21(8-50)71-44)77-42-27(47-17(5)57)32(63)38(24(11-53)73-42)76-43-35(66)33(64)28(59)20(7-49)70-43/h13-14,18-44,48-54,58-66H,6-12H2,1-5H3,(H,45,55)(H,46,56)(H,47,57)/t13-,14-,18+,19?,20?,21+,22?,23?,24?,25+,26-,27-,28-,29+,30?,31?,32?,33?,34?,35-,36+,37+,38+,39?,40-,41-,42-,43-,44-/m0/s1.

What are the key properties of N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide?

N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide has a molecular weight of 1128.09 g/mol, XLogP of -11.96, 24 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 130233707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).