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

C40H67NO28 — CID 163111864

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

[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 163111864) has the molecular formula C40H67NO28 and a molecular weight of 1009.95 g/mol. Its IUPAC name is [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate
• PubChem CID: 163111864
• Molecular Formula: C40H67NO28
• Molecular Weight: 1009.95 g/mol
• Exact Mass: 1009.38
• IUPAC Name: [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(C)C1OC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C40H67NO28/c1-10-20(47)37(65-18(9-60-12(3)46)32(10)66-38-29(56)23(50)19(11(2)61-38)41-14-4-13(5-42)21(48)24(51)22(14)49)67-34-16(7-44)63-40(30(57)26(34)53)69-35-17(8-45)64-39(31(58)27(35)54)68-33-15(6-43)62-36(59)28(55)25(33)52/h4,10-11,14-45,47-59H,5-9H2,1-3H3
• InChIKey: OHCWWCHZHXJKNS-UHFFFAOYSA-N
• XLogP: -11.07
• TPSA: 465.31 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.95
LogP ≤ 5	-11.07
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate (CID 163111864) is [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate.

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

The canonical SMILES for [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(C)C1OC1OC(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C1O.

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

The InChIKey is OHCWWCHZHXJKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67NO28/c1-10-20(47)37(65-18(9-60-12(3)46)32(10)66-38-29(56)23(50)19(11(2)61-38)41-14-4-13(5-42)21(48)24(51)22(14)49)67-34-16(7-44)63-40(30(57)26(34)53)69-35-17(8-45)64-39(31(58)27(35)54)68-33-15(6-43)62-36(59)28(55)25(33)52/h4,10-11,14-45,47-59H,5-9H2,1-3H3.

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

[6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1009.95 g/mol, XLogP of -11.07, 16 rotatable bonds, 18 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[3,4-dihydroxy-6-methyl-5-[[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-5-hydroxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 163111864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).