(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C24H38O21 — CID 91856543

About (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 91856543) has the molecular formula C24H38O21 and a molecular weight of 662.55 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• PubChem CID: 91856543
• Molecular Formula: C24H38O21
• Molecular Weight: 662.55 g/mol
• Exact Mass: 662.19
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2C(O)OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]3O)[C@@H]2O)O[C@@H]1C(=O)O
• InChI: InChI=1S/C24H38O21/c1-37-13-9(28)11(30)22(44-17(13)19(32)33)42-15-8(27)6(4-39-21(15)36)41-24-16(7(26)5(25)3-40-24)43-23-12(31)10(29)14(38-2)18(45-23)20(34)35/h5-18,21-31,36H,3-4H2,1-2H3,(H,32,33)(H,34,35)/t5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+,21?,22+,23+,24+/m1/s1
• InChIKey: USDNTKMRBCZBEC-RXOQPGQKSA-N
• XLogP: -6.98
• TPSA: 319.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.55
LogP ≤ 5	-6.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 91856543) is (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2C(O)OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@H]3O[C@H](C(=O)O)[C@@H](OC)[C@H](O)[C@H]3O)[C@@H]2O)O[C@@H]1C(=O)O.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

The InChIKey is USDNTKMRBCZBEC-RXOQPGQKSA-N. The full InChI is InChI=1S/C24H38O21/c1-37-13-9(28)11(30)22(44-17(13)19(32)33)42-15-8(27)6(4-39-21(15)36)41-24-16(7(26)5(25)3-40-24)43-23-12(31)10(29)14(38-2)18(45-23)20(34)35/h5-18,21-31,36H,3-4H2,1-2H3,(H,32,33)(H,34,35)/t5-,6-,7+,8+,9-,10-,11-,12-,13+,14+,15-,16-,17+,18+,21?,22+,23+,24+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 662.55 g/mol, XLogP of -6.98, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 91856543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).