[6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium

C46H88N6O20S2+2 — CID 167666918

About [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium

[6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium (PubChem CID 167666918) has the molecular formula C46H88N6O20S2+2 and a molecular weight of 1109.37 g/mol. Its IUPAC name is [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium.

Molecular Properties

• Compound Name: [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium
• PubChem CID: 167666918
• Molecular Formula: C46H88N6O20S2+2
• Molecular Weight: 1109.37 g/mol
• Exact Mass: 1108.55
• IUPAC Name: [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium
• SMILES: CO[C@@H]1C(C(=O)NC(CCCC[NH3+])C(=O)NCCS)O[C@@H](OC2[C@H](O)C(CO)O[C@@H](C)[C@H]2C)[C@@H](O)C1O.CO[C@@H]1C(C(=O)NCCCCC([NH3+])C(=O)NCCS)O[C@@H](OC2[C@H](O)C(CO)O[C@@H](C)[C@H]2C)[C@@H](O)C1O
• InChI: InChI=1S/2C23H43N3O10S/c1-11-12(2)34-14(10-27)15(28)18(11)35-23-17(30)16(29)19(33-3)20(36-23)22(32)25-7-5-4-6-13(24)21(31)26-8-9-37;1-11-12(2)34-14(10-27)15(28)18(11)35-23-17(30)16(29)19(33-3)20(36-23)22(32)26-13(6-4-5-7-24)21(31)25-8-9-37/h11-20,23,27-30,37H,4-10,24H2,1-3H3,(H,25,32)(H,26,31);11-20,23,27-30,37H,4-10,24H2,1-3H3,(H,25,31)(H,26,32)/p+2/t2*11-,12+,13?,14?,15-,16?,17+,18?,19+,20?,23-/m11/s1
• InChIKey: STUXOXYPHWRTJT-VIPOUHPCSA-P
• XLogP: -6.89
• TPSA: 407.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.37
LogP ≤ 5	-6.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium?

The IUPAC name of [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium (CID 167666918) is [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium.

What is the SMILES notation for [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium?

The canonical SMILES for [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium is CO[C@@H]1C(C(=O)NC(CCCC[NH3+])C(=O)NCCS)O[C@@H](OC2[C@H](O)C(CO)O[C@@H](C)[C@H]2C)[C@@H](O)C1O.CO[C@@H]1C(C(=O)NCCCCC([NH3+])C(=O)NCCS)O[C@@H](OC2[C@H](O)C(CO)O[C@@H](C)[C@H]2C)[C@@H](O)C1O.

What is the InChIKey of [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium?

The InChIKey is STUXOXYPHWRTJT-VIPOUHPCSA-P. The full InChI is InChI=1S/2C23H43N3O10S/c1-11-12(2)34-14(10-27)15(28)18(11)35-23-17(30)16(29)19(33-3)20(36-23)22(32)25-7-5-4-6-13(24)21(31)26-8-9-37;1-11-12(2)34-14(10-27)15(28)18(11)35-23-17(30)16(29)19(33-3)20(36-23)22(32)26-13(6-4-5-7-24)21(31)25-8-9-37/h11-20,23,27-30,37H,4-10,24H2,1-3H3,(H,25,32)(H,26,31);11-20,23,27-30,37H,4-10,24H2,1-3H3,(H,25,31)(H,26,32)/p+2/t2*11-,12+,13?,14?,15-,16?,17+,18?,19+,20?,23-/m11/s1.

What are the key properties of [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium?

[6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium has a molecular weight of 1109.37 g/mol, XLogP of -6.89, 26 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-1-oxo-1-(2-sulfanylethylamino)hexan-2-yl]azanium;[5-[[(3S,5S,6R)-4,5-dihydroxy-6-[(3S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxy-3-methoxyoxane-2-carbonyl]amino]-6-oxo-6-(2-sulfanylethylamino)hexyl]azanium is sourced from PubChem (CID 167666918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).