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

C32H58N2O12 — CID 165093923

IUPAC5-[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
SMILESCC(=O)[C@@H](CCCCNC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C32H58N2O12/c1-19-24(16-22(17-35)30(42)28(19)40)44-14-8-5-11-26(38)33-13-7-4-10-23(21(3)37)34-27(39)12-6-9-15-45-32-20(2)29(41)31(43)25(18-36)46-32/h19-20,22-25,28-32,35-36,40-43H,4-18H2,1-3H3,(H,33,38)(H,34,39)/t19?,20?,22?,23-,24?,25?,28?,29?,30?,31?,32?/m1/s1
InChIKeyXEIRNAWVEBPJFD-SGEBVPKESA-N
MW662.82 g/mol
LogP-0.47
Rot. Bonds21

About 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

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 (PubChem CID 165093923) has the molecular formula C32H58N2O12 and a molecular weight of 662.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID165093923
Molecular FormulaC32H58N2O12
Molecular Weight662.82 g/mol
Exact Mass662.40
IUPAC Name5-[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
SMILESCC(=O)[C@@H](CCCCNC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
InChIInChI=1S/C32H58N2O12/c1-19-24(16-22(17-35)30(42)28(19)40)44-14-8-5-11-26(38)33-13-7-4-10-23(21(3)37)34-27(39)12-6-9-15-45-32-20(2)29(41)31(43)25(18-36)46-32/h19-20,22-25,28-32,35-36,40-43H,4-18H2,1-3H3,(H,33,38)(H,34,39)/t19?,20?,22?,23-,24?,25?,28?,29?,30?,31?,32?/m1/s1
InChIKeyXEIRNAWVEBPJFD-SGEBVPKESA-N
XLogP-0.47
TPSA224.34 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 5-0.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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

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
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-N-[(3R)-2-oxooctan-3-yl]pentanamide
CID 146232107
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
N-[(3S)-2-oxo-7-[[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]acetyl]amino]heptan-3-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 122496115
(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
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765
[3-acetamido-4-[5-[[(5R)-13-(6-azidohexylamino)-5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-6,13-dioxotridecyl]amino]-5-oxopentoxy]-2-hydroxy-6-(hydroxymethyl)cyclohexyl] acetate
CID 159555547
N-butyl-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
CID 121274349
4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide
CID 159295744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@@H](CCCCNC(=O)CCCCOC1CC(CO)C(O)C(O)C1C)NC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.
What is the InChIKey of 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?
The InChIKey is XEIRNAWVEBPJFD-SGEBVPKESA-N. The full InChI is InChI=1S/C32H58N2O12/c1-19-24(16-22(17-35)30(42)28(19)40)44-14-8-5-11-26(38)33-13-7-4-10-23(21(3)37)34-27(39)12-6-9-15-45-32-20(2)29(41)31(43)25(18-36)46-32/h19-20,22-25,28-32,35-36,40-43H,4-18H2,1-3H3,(H,33,38)(H,34,39)/t19?,20?,22?,23-,24?,25?,28?,29?,30?,31?,32?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 662.82 g/mol, XLogP of -0.47, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165093923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).