(3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid

C35H61N3O39S6 — CID 90448584

About (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 90448584) has the molecular formula C35H61N3O39S6 and a molecular weight of 1340.26 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 90448584
• Molecular Formula: C35H61N3O39S6
• Molecular Weight: 1340.26 g/mol
• Exact Mass: 1339.12
• IUPAC Name: (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@H]2CC[C@H](COC[C@H]3OC(COS(=O)(=O)O)[C@@H](O[C@H]4C[C@H](O)[C@H](COC[C@H]5OC(COS(=O)(=O)O)[C@@H](O)C(O)[C@@H]5NS(=O)(=O)O)C(C(=O)O)O4)C[C@@H]3NS(=O)(=O)O)C(C(=O)O)O2)C(O)[C@@H]1NS(=O)(=O)O
• InChI: InChI=1S/C35H61N3O39S6/c1-65-35-26(38-80(53,54)55)29(42)32(22(74-35)12-70-83(62,63)64)76-23-3-2-13(30(75-23)33(43)44)6-66-8-18-15(36-78(47,48)49)4-17(19(71-18)10-68-81(56,57)58)73-24-5-16(39)14(31(77-24)34(45)46)7-67-9-20-25(37-79(50,51)52)28(41)27(40)21(72-20)11-69-82(59,60)61/h13-32,35-42H,2-12H2,1H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t13-,14+,15+,16+,17+,18-,19?,20-,21?,22?,23+,24-,25-,26+,27-,28?,29?,30?,31?,32-,35+/m1/s1
• InChIKey: SFEYWZFTOYSJBO-YKHHQUHRSA-N
• XLogP: -8.71
• TPSA: 637.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.26
LogP ≤ 5	-8.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid (CID 90448584) is (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid is CO[C@H]1OC(COS(=O)(=O)O)[C@@H](O[C@H]2CC[C@H](COC[C@H]3OC(COS(=O)(=O)O)[C@@H](O[C@H]4C[C@H](O)[C@H](COC[C@H]5OC(COS(=O)(=O)O)[C@@H](O)C(O)[C@@H]5NS(=O)(=O)O)C(C(=O)O)O4)C[C@@H]3NS(=O)(=O)O)C(C(=O)O)O2)C(O)[C@@H]1NS(=O)(=O)O.

What is the InChIKey of (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is SFEYWZFTOYSJBO-YKHHQUHRSA-N. The full InChI is InChI=1S/C35H61N3O39S6/c1-65-35-26(38-80(53,54)55)29(42)32(22(74-35)12-70-83(62,63)64)76-23-3-2-13(30(75-23)33(43)44)6-66-8-18-15(36-78(47,48)49)4-17(19(71-18)10-68-81(56,57)58)73-24-5-16(39)14(31(77-24)34(45)46)7-67-9-20-25(37-79(50,51)52)28(41)27(40)21(72-20)11-69-82(59,60)61/h13-32,35-42H,2-12H2,1H3,(H,43,44)(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t13-,14+,15+,16+,17+,18-,19?,20-,21?,22?,23+,24-,25-,26+,27-,28?,29?,30?,31?,32-,35+/m1/s1.

What are the key properties of (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1340.26 g/mol, XLogP of -8.71, 30 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[(3S,5S,6S)-6-[[(3R,6R)-2-carboxy-6-[(3S,5S,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxyoxan-3-yl]methoxymethyl]-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[[(2S,3S,5S)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]methoxymethyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90448584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).