6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal

C25H43NO18 — CID 21021755

About 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal

6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal (PubChem CID 21021755) has the molecular formula C25H43NO18 and a molecular weight of 645.61 g/mol. Its IUPAC name is 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

• Compound Name: 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal
• PubChem CID: 21021755
• Molecular Formula: C25H43NO18
• Molecular Weight: 645.61 g/mol
• Exact Mass: 645.25
• IUPAC Name: 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal
• SMILES: CC1OC(OC2C(CO)OC(OCC(O)C(O)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
• InChI: InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(32)19(37)15(9)33)18(36)21(39)25(42-7)44-23-12(5-29)43-24(22(40)20(23)38)41-6-11(31)17(35)16(34)10(30)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3
• InChIKey: DISLZAKXMUQSMI-UHFFFAOYSA-N
• XLogP: -8.72
• TPSA: 329.01 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.61
LogP ≤ 5	-8.72
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

The IUPAC name of 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal (CID 21021755) is 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal.

What is the SMILES notation for 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

The canonical SMILES for 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal is CC1OC(OC2C(CO)OC(OCC(O)C(O)C(O)C(O)C=O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O.

What is the InChIKey of 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

The InChIKey is DISLZAKXMUQSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(32)19(37)15(9)33)18(36)21(39)25(42-7)44-23-12(5-29)43-24(22(40)20(23)38)41-6-11(31)17(35)16(34)10(30)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3.

What are the key properties of 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal has a molecular weight of 645.61 g/mol, XLogP of -8.72, 13 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 21021755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).