(3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

C56H96O59S6 — CID 118026881

About (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid

(3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (PubChem CID 118026881) has the molecular formula C56H96O59S6 and a molecular weight of 1905.73 g/mol. Its IUPAC name is (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• PubChem CID: 118026881
• Molecular Formula: C56H96O59S6
• Molecular Weight: 1905.73 g/mol
• Exact Mass: 1904.28
• IUPAC Name: (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1OC(CO)[C@@H](OC(COS(=O)(=O)O)OC(C(=O)O)[C@H](O[C@@H]2OC(CO)[C@@H](OC(COS(=O)(=O)O)OC(C(=O)O)[C@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)[C@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H](COS(=O)(=O)O)OC(C(=O)O)[C@@H](O)[C@H](C)O)C(O)[C@@H]5C)C(O)[C@@H]4OS(=O)(=O)O)C(O)[C@@H]3C)[C@H](C)O)C(O)[C@@H]2C)[C@H](C)O)C(O)[C@@H]1C
• InChI: InChI=1S/C56H96O59S6/c1-16-30(62)38(23(9-57)100-52(16)94-8)104-28(14-98-119(85,86)87)108-45(49(70)71)36(21(6)60)110-53-17(2)31(63)39(24(10-58)101-53)105-29(15-99-120(88,89)90)109-46(50(72)73)37(22(7)61)111-54-19(4)33(65)41(26(103-54)12-96-117(79,80)81)112-56-44(115-121(91,92)93)35(67)42(47(114-56)51(74)75)113-55-18(3)32(64)40(25(102-55)11-95-116(76,77)78)106-27(13-97-118(82,83)84)107-43(48(68)69)34(66)20(5)59/h16-47,52-67H,9-15H2,1-8H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)/t16-,17-,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-,45?,46?,47?,52-,53-,54-,55-,56+/m0/s1
• InChIKey: PMUFSCJGRQYPNK-KAFHHOSNSA-N
• XLogP: -11.45
• TPSA: 901.01 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 49
• Rotatable Bonds: 50
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.73
LogP ≤ 5	-11.45
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The IUPAC name of (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid (CID 118026881) is (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is CO[C@H]1OC(CO)[C@@H](OC(COS(=O)(=O)O)OC(C(=O)O)[C@H](O[C@@H]2OC(CO)[C@@H](OC(COS(=O)(=O)O)OC(C(=O)O)[C@H](O[C@@H]3OC(COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)[C@H](O[C@@H]5OC(COS(=O)(=O)O)[C@@H](O[C@@H](COS(=O)(=O)O)OC(C(=O)O)[C@@H](O)[C@H](C)O)C(O)[C@@H]5C)C(O)[C@@H]4OS(=O)(=O)O)C(O)[C@@H]3C)[C@H](C)O)C(O)[C@@H]2C)[C@H](C)O)C(O)[C@@H]1C.

What is the InChIKey of (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

The InChIKey is PMUFSCJGRQYPNK-KAFHHOSNSA-N. The full InChI is InChI=1S/C56H96O59S6/c1-16-30(62)38(23(9-57)100-52(16)94-8)104-28(14-98-119(85,86)87)108-45(49(70)71)36(21(6)60)110-53-17(2)31(63)39(24(10-58)101-53)105-29(15-99-120(88,89)90)109-46(50(72)73)37(22(7)61)111-54-19(4)33(65)41(26(103-54)12-96-117(79,80)81)112-56-44(115-121(91,92)93)35(67)42(47(114-56)51(74)75)113-55-18(3)32(64)40(25(102-55)11-95-116(76,77)78)106-27(13-97-118(82,83)84)107-43(48(68)69)34(66)20(5)59/h16-47,52-67H,9-15H2,1-8H3,(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)/t16-,17-,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-,45?,46?,47?,52-,53-,54-,55-,56+/m0/s1.

What are the key properties of (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid?

(3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid has a molecular weight of 1905.73 g/mol, XLogP of -11.45, 50 rotatable bonds, 21 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S,6R)-6-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-1-[1-[(3S,5S,6S)-6-[(2R,3S)-1-carboxy-3-hydroxy-1-[1-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]butan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxy-2-sulfooxyethoxy]-3-hydroxybutan-2-yl]oxy-4-hydroxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3S,5S)-5-[(1R)-1-[(2S,3S)-1-carboxy-2,3-dihydroxybutoxy]-2-sulfooxyethoxy]-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 118026881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).