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

C42H68O36S2 — CID 89253906

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

(2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 89253906) has the molecular formula C42H68O36S2 and a molecular weight of 1213.10 g/mol. Its IUPAC name is (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 89253906
• Molecular Formula: C42H68O36S2
• Molecular Weight: 1213.10 g/mol
• Exact Mass: 1212.29
• IUPAC Name: (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC1O[C@@H](OC[C@H]2C(CO[C@@H]3OC(C(=O)O)[C@@H](COC[C@H]4OC(CO)[C@@H](O)[C@@H](CO[C@@H]5OC(C)[C@@H](O)[C@H](OS(=O)(=O)O)C5O)C4CO[C@@H]4OC(C(=O)O)=C[C@@H](O)C4O)[C@@H](O)C3O)C(O)OC(CO)[C@H]2O)C(O)[C@@H](OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C42H68O36S2/c1-12-24(46)34(77-79(60,61)62)31(53)41(71-12)68-8-15-14(7-67-39-29(51)19(45)3-20(75-39)36(55)56)23(73-21(4-43)26(15)48)11-66-6-18-28(50)30(52)40(76-33(18)37(57)58)70-10-17-16(27(49)22(5-44)74-38(17)59)9-69-42-32(54)35(78-80(63,64)65)25(47)13(2)72-42/h3,12-19,21-35,38-54,59H,4-11H2,1-2H3,(H,55,56)(H,57,58)(H,60,61,62)(H,63,64,65)/t12?,13?,14?,15-,16-,17?,18-,19+,21?,22?,23+,24+,25+,26-,27-,28+,29?,30?,31?,32?,33?,34-,35-,38?,39+,40+,41+,42+/m0/s1
• InChIKey: FTOBLMSBIHXTFR-MMSVIGJXSA-N
• XLogP: -9.77
• TPSA: 566.32 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.10
LogP ≤ 5	-9.77
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 89253906) is (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid.

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

The canonical SMILES for (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is CC1O[C@@H](OC[C@H]2C(CO[C@@H]3OC(C(=O)O)[C@@H](COC[C@H]4OC(CO)[C@@H](O)[C@@H](CO[C@@H]5OC(C)[C@@H](O)[C@H](OS(=O)(=O)O)C5O)C4CO[C@@H]4OC(C(=O)O)=C[C@@H](O)C4O)[C@@H](O)C3O)C(O)OC(CO)[C@H]2O)C(O)[C@@H](OS(=O)(=O)O)[C@@H]1O.

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

The InChIKey is FTOBLMSBIHXTFR-MMSVIGJXSA-N. The full InChI is InChI=1S/C42H68O36S2/c1-12-24(46)34(77-79(60,61)62)31(53)41(71-12)68-8-15-14(7-67-39-29(51)19(45)3-20(75-39)36(55)56)23(73-21(4-43)26(15)48)11-66-6-18-28(50)30(52)40(76-33(18)37(57)58)70-10-17-16(27(49)22(5-44)74-38(17)59)9-69-42-32(54)35(78-80(63,64)65)25(47)13(2)72-42/h3,12-19,21-35,38-54,59H,4-11H2,1-2H3,(H,55,56)(H,57,58)(H,60,61,62)(H,63,64,65)/t12?,13?,14?,15-,16-,17?,18-,19+,21?,22?,23+,24+,25+,26-,27-,28+,29?,30?,31?,32?,33?,34-,35-,38?,39+,40+,41+,42+/m0/s1.

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

(2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1213.10 g/mol, XLogP of -9.77, 24 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-[[(2S,4R,5S)-2-[[(3S,4R,6R)-2-carboxy-6-[[(4R,5S)-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-4,5-dihydroxyoxan-3-yl]methoxymethyl]-4-[[(2R,4S,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 89253906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).