(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

C42H68O41S4 — CID 157185934

About (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 157185934) has the molecular formula C42H68O41S4 and a molecular weight of 1357.23 g/mol. Its IUPAC name is (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 157185934
• Molecular Formula: C42H68O41S4
• Molecular Weight: 1357.23 g/mol
• Exact Mass: 1356.21
• IUPAC Name: (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1OC(COS(=O)(=O)O)[C@@H](O)C(CO[C@@H]2OC(C)[C@@H](O)C(OS(=O)(=O)O)C2O)C1CO[C@@H]1OC(C(=O)O)[C@@H](O)C(CO[C@H]2OC(CO)[C@@H](O)C(CO[C@@H]3OC(C)[C@@H](OS(=O)(=O)O)C(O)C3OS(=O)(=O)O)C2CO[C@@H]2OC(C(=O)O)=CC(O)C2O)C1O
• InChI: InChI=1S/C42H68O41S4/c1-12-15(16(26(47)23(75-12)11-74-84(57,58)59)7-71-41-31(52)33(82-86(63,64)65)24(45)13(2)76-41)6-70-39-28(49)19(27(48)34(80-39)37(55)56)10-69-38-18(9-72-40-29(50)20(44)4-21(78-40)36(53)54)17(25(46)22(5-43)79-38)8-73-42-35(83-87(66,67)68)30(51)32(14(3)77-42)81-85(60,61)62/h4,12-20,22-35,38-52H,5-11H2,1-3H3,(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t12?,13?,14?,15?,16?,17?,18?,19?,20?,22?,23?,24-,25+,26+,27+,28?,29?,30?,31?,32-,33?,34?,35?,38+,39-,40-,41-,42-/m1/s1
• InChIKey: APCSCFDYCASWCN-XIIVOSAJSA-N
• XLogP: -9.09
• TPSA: 632.83 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.23
LogP ≤ 5	-9.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 157185934) is (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1OC(COS(=O)(=O)O)[C@@H](O)C(CO[C@@H]2OC(C)[C@@H](O)C(OS(=O)(=O)O)C2O)C1CO[C@@H]1OC(C(=O)O)[C@@H](O)C(CO[C@H]2OC(CO)[C@@H](O)C(CO[C@@H]3OC(C)[C@@H](OS(=O)(=O)O)C(O)C3OS(=O)(=O)O)C2CO[C@@H]2OC(C(=O)O)=CC(O)C2O)C1O.

What is the InChIKey of (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is APCSCFDYCASWCN-XIIVOSAJSA-N. The full InChI is InChI=1S/C42H68O41S4/c1-12-15(16(26(47)23(75-12)11-74-84(57,58)59)7-71-41-31(52)33(82-86(63,64)65)24(45)13(2)76-41)6-70-39-28(49)19(27(48)34(80-39)37(55)56)10-69-38-18(9-72-40-29(50)20(44)4-21(78-40)36(53)54)17(25(46)22(5-43)79-38)8-73-42-35(83-87(66,67)68)30(51)32(14(3)77-42)81-85(60,61)62/h4,12-20,22-35,38-52H,5-11H2,1-3H3,(H,53,54)(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t12?,13?,14?,15?,16?,17?,18?,19?,20?,22?,23?,24-,25+,26+,27+,28?,29?,30?,31?,32-,33?,34?,35?,38+,39-,40-,41-,42-/m1/s1.

What are the key properties of (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1357.23 g/mol, XLogP of -9.09, 27 rotatable bonds, 16 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-6-[[(5S)-4-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]-3,5-dihydroxyoxan-4-yl]methoxy]-5-hydroxy-6-(hydroxymethyl)-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 157185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).