[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C31H57N3O45S8 — CID 158478801

About [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 158478801) has the molecular formula C31H57N3O45S8 and a molecular weight of 1448.31 g/mol. Its IUPAC name is [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• PubChem CID: 158478801
• Molecular Formula: C31H57N3O45S8
• Molecular Weight: 1448.31 g/mol
• Exact Mass: 1447.00
• IUPAC Name: [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• SMILES: CO[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O)[C@H](O)C5NS(=O)(=O)O)[C@H](O)C4O)[C@H](OS(=O)(=O)O)C3NS(=O)(=O)O)[C@@H](O)C2OS(=O)(=O)O)[C@H](O)C1NS(=O)(=O)O
• InChI: InChI=1S/C31H57N3O45S8/c1-7-21(74-28-12(32-80(41,42)43)16(36)15(35)9(71-28)4-66-83(50,51)52)18(38)19(39)30(69-7)77-24-11(6-68-85(56,57)58)73-29(14(34-82(47,48)49)25(24)78-86(59,60)61)75-22-8(2)70-31(26(20(22)40)79-87(62,63)64)76-23-10(5-67-84(53,54)55)72-27(65-3)13(17(23)37)33-81(44,45)46/h7-40H,4-6H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t7?,8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19?,20-,21-,22-,23-,24-,25-,26?,27-,28+,29-,30+,31+/m1/s1
• InChIKey: HHGOVZKKCIWHIY-VLYPBGAXSA-N
• XLogP: -11.88
• TPSA: 730.88 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.31
LogP ≤ 5	-11.88
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The IUPAC name of [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 158478801) is [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

What is the SMILES notation for [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The canonical SMILES for [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is CO[C@@H]1OC(COS(=O)(=O)O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C)[C@@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O)[C@H](O)C5NS(=O)(=O)O)[C@H](O)C4O)[C@H](OS(=O)(=O)O)C3NS(=O)(=O)O)[C@@H](O)C2OS(=O)(=O)O)[C@H](O)C1NS(=O)(=O)O.

What is the InChIKey of [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The InChIKey is HHGOVZKKCIWHIY-VLYPBGAXSA-N. The full InChI is InChI=1S/C31H57N3O45S8/c1-7-21(74-28-12(32-80(41,42)43)16(36)15(35)9(71-28)4-66-83(50,51)52)18(38)19(39)30(69-7)77-24-11(6-68-85(56,57)58)73-29(14(34-82(47,48)49)25(24)78-86(59,60)61)75-22-8(2)70-31(26(20(22)40)79-87(62,63)64)76-23-10(5-67-84(53,54)55)72-27(65-3)13(17(23)37)33-81(44,45)46/h7-40H,4-6H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t7?,8?,9?,10?,11?,12?,13?,14?,15-,16-,17-,18-,19?,20-,21-,22-,23-,24-,25-,26?,27-,28+,29-,30+,31+/m1/s1.

What are the key properties of [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 1448.31 g/mol, XLogP of -11.88, 28 rotatable bonds, 17 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-6-[(3R,4R,6R)-6-[(3S,4R,6S)-4-hydroxy-6-[(3S,4R,6R)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 158478801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).