(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C40H60O30 — CID 157444570

About (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 157444570) has the molecular formula C40H60O30 and a molecular weight of 1020.89 g/mol. Its IUPAC name is (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 157444570
• Molecular Formula: C40H60O30
• Molecular Weight: 1020.89 g/mol
• Exact Mass: 1020.32
• IUPAC Name: (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.OCC1O[C@H](O[C@@H]2C(CO)OC(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H38O19.C12H22O11/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h19-28H,9-10H2,1-8H3;3-20H,1-2H2/t19?,20?,21-,22-,23+,24+,25?,26?,27-,28-;3?,4?,5-,6+,7-,8?,9?,10-,11?,12-/m11/s1
• InChIKey: BSBKGVYJMDKMCG-JPLXPBBNSA-N
• XLogP: -6.23
• TPSA: 427.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.89
LogP ≤ 5	-6.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 157444570) is (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@@H]2C(COC(C)=O)O[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.OCC1O[C@H](O[C@@H]2C(CO)OC(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BSBKGVYJMDKMCG-JPLXPBBNSA-N. The full InChI is InChI=1S/C28H38O19.C12H22O11/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h19-28H,9-10H2,1-8H3;3-20H,1-2H2/t19?,20?,21-,22-,23+,24+,25?,26?,27-,28-;3?,4?,5-,6+,7-,8?,9?,10-,11?,12-/m11/s1.

What are the key properties of (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1020.89 g/mol, XLogP of -6.23, 16 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 157444570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).