(1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

C26H43NO17 — CID 154925673

About (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

(1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (PubChem CID 154925673) has the molecular formula C26H43NO17 and a molecular weight of 641.62 g/mol. Its IUPAC name is (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

Molecular Properties

• Compound Name: (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• PubChem CID: 154925673
• Molecular Formula: C26H43NO17
• Molecular Weight: 641.62 g/mol
• Exact Mass: 641.25
• IUPAC Name: (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
• SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3C(CO)=C[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H43NO17/c1-7-13(27-10-2-8(4-28)14(32)18(36)15(10)33)17(35)21(39)25(41-7)44-24-12(6-30)42-26(22(40)20(24)38)43-23-9(5-29)3-11(31)16(34)19(23)37/h2-3,7,10-40H,4-6H2,1H3/t7-,10+,11-,12-,13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
• InChIKey: HCIFJKWFKHPOMC-IILQJVAWSA-N
• XLogP: -7.98
• TPSA: 311.94 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.62
LogP ≤ 5	-7.98
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The IUPAC name of (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol (CID 154925673) is (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol.

What is the SMILES notation for (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The canonical SMILES for (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3C(CO)=C[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

The InChIKey is HCIFJKWFKHPOMC-IILQJVAWSA-N. The full InChI is InChI=1S/C26H43NO17/c1-7-13(27-10-2-8(4-28)14(32)18(36)15(10)33)17(35)21(39)25(41-7)44-24-12(6-30)42-26(22(40)20(24)38)43-23-9(5-29)3-11(31)16(34)19(23)37/h2-3,7,10-40H,4-6H2,1H3/t7-,10+,11-,12-,13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1.

What are the key properties of (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol?

(1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol has a molecular weight of 641.62 g/mol, XLogP of -7.98, 9 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1R,4R,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol is sourced from PubChem (CID 154925673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).