6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide

C34H62N2O13 — CID 158665105

IUPAC6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
SMILESCC(C)CC(=O)C(CCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C34H62N2O13/c1-20(2)17-24(39)23(36-28(41)12-6-5-9-15-46-33-21(3)29(42)31(44)25(18-37)48-33)11-7-8-14-35-27(40)13-10-16-47-34-22(4)30(43)32(45)26(19-38)49-34/h20-23,25-26,29-34,37-38,42-45H,5-19H2,1-4H3,(H,35,40)(H,36,41)
InChIKeyIDGDOFFAMGZZAA-UHFFFAOYSA-N
MW706.87 g/mol
LogP-0.10
Rot. Bonds23

About 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide

6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide (PubChem CID 158665105) has the molecular formula C34H62N2O13 and a molecular weight of 706.87 g/mol. Its IUPAC name is 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide.

Molecular Properties

Compound Name6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
PubChem CID158665105
Molecular FormulaC34H62N2O13
Molecular Weight706.87 g/mol
Exact Mass706.43
IUPAC Name6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide
SMILESCC(C)CC(=O)C(CCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C34H62N2O13/c1-20(2)17-24(39)23(36-28(41)12-6-5-9-15-46-33-21(3)29(42)31(44)25(18-37)48-33)11-7-8-14-35-27(40)13-10-16-47-34-22(4)30(43)32(45)26(19-38)49-34/h20-23,25-26,29-34,37-38,42-45H,5-19H2,1-4H3,(H,35,40)(H,36,41)
InChIKeyIDGDOFFAMGZZAA-UHFFFAOYSA-N
XLogP-0.10
TPSA233.57 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.87
LogP ≤ 5-0.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9S)-9,13-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-N-(3-methoxypropyl)-8-oxotridecanamide
CID 157057143
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939
6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide
CID 162128046
[6-[6-[[1,12-bis[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-8-[[6-(3-methoxypropylamino)-6-oxohexyl]carbamoyl]-6-oxododecan-5-yl]amino]-6-oxohexoxy]-4-hydroxy-2-(hydroxymethyl)-5-methyloxan-3-yl] acetate
CID 159717673
6-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-propan-2-yloxyhexyl)hexanamide
CID 121310105
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-(6-methoxyhexyl)hexanamide;2-methylpropane
CID 158564821
N-[(5R)-5-[5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-6-oxoheptyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 165015536
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 159616515
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
5-[3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-N-[(5R)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6-oxoheptyl]pentanamide
CID 165093923
4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-heptylbutanamide
CID 130196068

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide?
The IUPAC name of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide (CID 158665105) is 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide.
What is the SMILES notation for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide?
The canonical SMILES for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide is CC(C)CC(=O)C(CCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)NC(=O)CCCCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide?
The InChIKey is IDGDOFFAMGZZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2O13/c1-20(2)17-24(39)23(36-28(41)12-6-5-9-15-46-33-21(3)29(42)31(44)25(18-37)48-33)11-7-8-14-35-27(40)13-10-16-47-34-22(4)30(43)32(45)26(19-38)49-34/h20-23,25-26,29-34,37-38,42-45H,5-19H2,1-4H3,(H,35,40)(H,36,41).
What are the key properties of 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide?
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide has a molecular weight of 706.87 g/mol, XLogP of -0.10, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[1-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]-8-methyl-6-oxononan-5-yl]hexanamide is sourced from PubChem (CID 158665105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).