(4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid

C30H48O20 — CID 118201586

About (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid

(4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid (PubChem CID 118201586) has the molecular formula C30H48O20 and a molecular weight of 728.69 g/mol. Its IUPAC name is (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
• PubChem CID: 118201586
• Molecular Formula: C30H48O20
• Molecular Weight: 728.69 g/mol
• Exact Mass: 728.27
• IUPAC Name: (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
• SMILES: CC(=O)OCC1O[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(C)C(C)OC(CO)[C@H]3O)C(O)[C@H]2O)C(C)[C@@H](O[C@@H]2OC(C(=O)O)C(C)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C30H48O20/c1-8-11(4)44-13(6-31)16(34)21(8)46-30-20(38)18(36)24(25(50-30)27(41)42)49-28-10(3)22(17(35)14(45-28)7-43-12(5)32)47-29-19(37)15(33)9(2)23(48-29)26(39)40/h8-11,13-25,28-31,33-38H,6-7H2,1-5H3,(H,39,40)(H,41,42)/t8?,9?,10?,11?,13?,14?,15-,16+,17+,18+,19?,20?,21+,22+,23?,24-,25?,28-,29+,30+/m0/s1
• InChIKey: QPZRDOCMEGXIBM-BGGKMMNASA-N
• XLogP: -4.10
• TPSA: 307.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.69
LogP ≤ 5	-4.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?

The IUPAC name of (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid (CID 118201586) is (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid.

What is the SMILES notation for (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?

The canonical SMILES for (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid is CC(=O)OCC1O[C@@H](O[C@@H]2C(C(=O)O)O[C@@H](O[C@@H]3C(C)C(C)OC(CO)[C@H]3O)C(O)[C@H]2O)C(C)[C@@H](O[C@@H]2OC(C(=O)O)C(C)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?

The InChIKey is QPZRDOCMEGXIBM-BGGKMMNASA-N. The full InChI is InChI=1S/C30H48O20/c1-8-11(4)44-13(6-31)16(34)21(8)46-30-20(38)18(36)24(25(50-30)27(41)42)49-28-10(3)22(17(35)14(45-28)7-43-12(5)32)47-29-19(37)15(33)9(2)23(48-29)26(39)40/h8-11,13-25,28-31,33-38H,6-7H2,1-5H3,(H,39,40)(H,41,42)/t8?,9?,10?,11?,13?,14?,15-,16+,17+,18+,19?,20?,21+,22+,23?,24-,25?,28-,29+,30+/m0/s1.

What are the key properties of (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid?

(4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid has a molecular weight of 728.69 g/mol, XLogP of -4.10, 11 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid is sourced from PubChem (CID 118201586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).