2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H45NO18 — CID 3083161

About 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 3083161) has the molecular formula C26H45NO18 and a molecular weight of 659.63 g/mol. Its IUPAC name is 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 3083161
• Molecular Formula: C26H45NO18
• Molecular Weight: 659.63 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OCC1=CC(NC2CC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C26H45NO18/c28-3-7-1-9(14(32)18(36)13(7)31)27-10-2-8(4-29)24(21(39)15(10)33)45-26-23(41)20(38)17(35)12(44-26)6-42-25-22(40)19(37)16(34)11(5-30)43-25/h1,8-41H,2-6H2
• InChIKey: FSQHOQRBXQDUST-UHFFFAOYSA-N
• XLogP: -8.93
• TPSA: 332.17 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.63
LogP ≤ 5	-8.93
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 3083161) is 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1=CC(NC2CC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is FSQHOQRBXQDUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO18/c28-3-7-1-9(14(32)18(36)13(7)31)27-10-2-8(4-29)24(21(39)15(10)33)45-26-23(41)20(38)17(35)12(44-26)6-42-25-22(40)19(37)16(34)11(5-30)43-25/h1,8-41H,2-6H2.

What are the key properties of 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 659.63 g/mol, XLogP of -8.93, 10 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[2,3-dihydroxy-6-(hydroxymethyl)-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 3083161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).