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

C48H78N4O80S13 — CID 86574139

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

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 86574139) has the molecular formula C48H78N4O80S13 and a molecular weight of 2407.97 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 86574139
• Molecular Formula: C48H78N4O80S13
• Molecular Weight: 2407.97 g/mol
• Exact Mass: 2405.85
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1O[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)C(O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)C6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O
• InChI: InChI=1S/C48H78N4O80S13/c1-108-40-8(49-133(69,70)71)14(55)28(48(126-40)132-145(105,106)107)122-47-32(131-144(102,103)104)19(60)26(35(125-47)39(67)68)120-43-11(52-136(78,79)80)23(127-140(90,91)92)22(7(114-43)4-111-139(87,88)89)117-46-31(130-143(99,100)101)18(59)25(34(124-46)38(65)66)119-42-10(51-135(75,76)77)13(54)21(6(113-42)3-110-138(84,85)86)116-45-30(129-142(96,97)98)17(58)24(33(123-45)37(63)64)118-41-9(50-134(72,73)74)12(53)20(5(112-41)2-109-137(81,82)83)115-44-29(128-141(93,94)95)16(57)15(56)27(121-44)36(61)62/h5-35,40-60H,2-4H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20-,21-,22-,23-,24+,25+,26?,27+,28+,29-,30?,31-,32-,33+,34+,35+,40+,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: LVWHANVIZGLKKA-FRCVCMPZSA-N
• XLogP: -21.43
• TPSA: 1296.72 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 63
• Rotatable Bonds: 48
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2407.97
LogP ≤ 5	-21.43
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	63

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 86574139) is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@H]1O[C@H](OS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](C(=O)O)C(O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8OS(=O)(=O)O)[C@H](O)[C@H]7NS(=O)(=O)O)[C@H](O)C6OS(=O)(=O)O)[C@H](O)[C@H]5NS(=O)(=O)O)[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1NS(=O)(=O)O.

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

The InChIKey is LVWHANVIZGLKKA-FRCVCMPZSA-N. The full InChI is InChI=1S/C48H78N4O80S13/c1-108-40-8(49-133(69,70)71)14(55)28(48(126-40)132-145(105,106)107)122-47-32(131-144(102,103)104)19(60)26(35(125-47)39(67)68)120-43-11(52-136(78,79)80)23(127-140(90,91)92)22(7(114-43)4-111-139(87,88)89)117-46-31(130-143(99,100)101)18(59)25(34(124-46)38(65)66)119-42-10(51-135(75,76)77)13(54)21(6(113-42)3-110-138(84,85)86)116-45-30(129-142(96,97)98)17(58)24(33(123-45)37(63)64)118-41-9(50-134(72,73)74)12(53)20(5(112-41)2-109-137(81,82)83)115-44-29(128-141(93,94)95)16(57)15(56)27(121-44)36(61)62/h5-35,40-60H,2-4H2,1H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20-,21-,22-,23-,24+,25+,26?,27+,28+,29-,30?,31-,32-,33+,34+,35+,40+,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1.

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

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 2407.97 g/mol, XLogP of -21.43, 48 rotatable bonds, 29 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4R,5R,6R)-6-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-sulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 86574139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).