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

C35H56O34S3 — CID 148571139

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

(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 148571139) has the molecular formula C35H56O34S3 and a molecular weight of 1117.00 g/mol. Its IUPAC name is (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 148571139
• Molecular Formula: C35H56O34S3
• Molecular Weight: 1117.00 g/mol
• Exact Mass: 1116.18
• IUPAC Name: (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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](OS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1CO[C@@H]1OC(C(=O)O)[C@@H](O)C(CO[C@H]2OC(CO)[C@@H](O)C(O)C2CO[C@@H]2OC(C(=O)O)=CC(O)C2O)C1O
• InChI: InChI=1S/C35H56O34S3/c1-10-12(13(20(38)19(63-10)9-62-70(49,50)51)6-61-35-29(69-72(55,56)57)26(44)27(11(2)64-35)68-71(52,53)54)5-59-33-23(41)14(22(40)28(67-33)31(47)48)7-58-32-15(21(39)25(43)18(4-36)66-32)8-60-34-24(42)16(37)3-17(65-34)30(45)46/h3,10-16,18-29,32-44H,4-9H2,1-2H3,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t10?,11?,12?,13?,14?,15?,16?,18?,19?,20-,21?,22-,23?,24?,25+,26?,27+,28?,29?,32-,33+,34+,35+/m0/s1
• InChIKey: MWXAJZAVSZPYAA-RBYIFPROSA-N
• XLogP: -8.02
• TPSA: 530.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.00
LogP ≤ 5	-8.02
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

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-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 148571139) is (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)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](OS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1CO[C@@H]1OC(C(=O)O)[C@@H](O)C(CO[C@H]2OC(CO)[C@@H](O)C(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-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is MWXAJZAVSZPYAA-RBYIFPROSA-N. The full InChI is InChI=1S/C35H56O34S3/c1-10-12(13(20(38)19(63-10)9-62-70(49,50)51)6-61-35-29(69-72(55,56)57)26(44)27(11(2)64-35)68-71(52,53)54)5-59-33-23(41)14(22(40)28(67-33)31(47)48)7-58-32-15(21(39)25(43)18(4-36)66-32)8-60-34-24(42)16(37)3-17(65-34)30(45)46/h3,10-16,18-29,32-44H,4-9H2,1-2H3,(H,45,46)(H,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t10?,11?,12?,13?,14?,15?,16?,18?,19?,20-,21?,22-,23?,24?,25+,26?,27+,28?,29?,32-,33+,34+,35+/m0/s1.

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

(2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 1117.00 g/mol, XLogP of -8.02, 22 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S,5S)-2-[[(3S,6R)-2-carboxy-3,5-dihydroxy-6-[[(5S)-5-hydroxy-4-[[(2R,5S)-4-hydroxy-6-methyl-3,5-disulfooxyoxan-2-yl]oxymethyl]-2-methyl-6-(sulfooxymethyl)oxan-3-yl]methoxy]oxan-4-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]methoxy]-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 148571139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).