(1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

C25H43NO20 — CID 163049132

About (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

(1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (PubChem CID 163049132) has the molecular formula C25H43NO20 and a molecular weight of 677.61 g/mol. Its IUPAC name is (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

Molecular Properties

• Compound Name: (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
• PubChem CID: 163049132
• Molecular Formula: C25H43NO20
• Molecular Weight: 677.61 g/mol
• Exact Mass: 677.24
• IUPAC Name: (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
• SMILES: OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@]2(CO)O[C@H]12
• InChI: InChI=1S/C25H43NO20/c27-1-5-8(26-9-11(32)14(35)20(39)25(4-30)21(9)46-25)10(31)16(37)23(42-5)45-19-7(3-29)43-24(17(38)13(19)34)44-18-6(2-28)41-22(40)15(36)12(18)33/h5-24,26-40H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25+/m1/s1
• InChIKey: PHKYGBHARUTZOY-OPPVGHTFSA-N
• XLogP: -10.38
• TPSA: 353.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.61
LogP ≤ 5	-10.38
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

The IUPAC name of (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol (CID 163049132) is (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol.

What is the SMILES notation for (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

The canonical SMILES for (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@]2(CO)O[C@H]12.

What is the InChIKey of (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

The InChIKey is PHKYGBHARUTZOY-OPPVGHTFSA-N. The full InChI is InChI=1S/C25H43NO20/c27-1-5-8(26-9-11(32)14(35)20(39)25(4-30)21(9)46-25)10(31)16(37)23(42-5)45-19-7(3-29)43-24(17(38)13(19)34)44-18-6(2-28)41-22(40)15(36)12(18)33/h5-24,26-40H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25+/m1/s1.

What are the key properties of (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol?

(1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol has a molecular weight of 677.61 g/mol, XLogP of -10.38, 10 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,4S,5R,6R)-5-[[(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]amino]-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol is sourced from PubChem (CID 163049132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).