N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide

C61H115NO18 — CID 85203666

IUPACN-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H115NO18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-38-49(65)62-44(45(64)37-34-31-28-25-22-20-21-24-27-30-33-36-43(2)3)40-75-59-57(73)54(70)51(67)47(79-59)42-77-61-58(74)55(71)52(68)48(80-61)41-76-60-56(72)53(69)50(66)46(39-63)78-60/h34,37,43-48,50-61,63-64,66-74H,4-33,35-36,38-42H2,1-3H3,(H,62,65)
InChIKeySRPCYAIMVZBRBJ-UHFFFAOYSA-N
MW1150.58 g/mol
LogP6.40
Rot. Bonds47

About N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide

N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide (PubChem CID 85203666) has the molecular formula C61H115NO18 and a molecular weight of 1150.58 g/mol. Its IUPAC name is N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide.

Molecular Properties

Compound NameN-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
PubChem CID85203666
Molecular FormulaC61H115NO18
Molecular Weight1150.58 g/mol
Exact Mass1149.81
IUPAC NameN-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCC(C)C
InChIInChI=1S/C61H115NO18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-38-49(65)62-44(45(64)37-34-31-28-25-22-20-21-24-27-30-33-36-43(2)3)40-75-59-57(73)54(70)51(67)47(79-59)42-77-61-58(74)55(71)52(68)48(80-61)41-76-60-56(72)53(69)50(66)46(39-63)78-60/h34,37,43-48,50-61,63-64,66-74H,4-33,35-36,38-42H2,1-3H3,(H,62,65)
InChIKeySRPCYAIMVZBRBJ-UHFFFAOYSA-N
XLogP6.40
TPSA307.01 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001150.58
LogP ≤ 56.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide with MolForge

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Related Compounds

N-[(E,2S,3R)-3-hydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-4-en-2-yl]octadecanamide
CID 163108206
N-[(E,2S,3R)-3-hydroxy-17-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-5-enamide
CID 163115646
N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]icosanamide
CID 162821844
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]dotetracontanamide
CID 138288604
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]docosanamide
CID 134726298
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]hexadecanamide
CID 72968829
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octadecanamide
CID 134723163
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradec-4-en-2-yl]hexadecanamide
CID 138291693
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacont-4-en-2-yl]dodecanamide
CID 138241430
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
CID 45039325
N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]octadecanamide
CID 11296996
N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]tetracontanamide
CID 138238095

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide?
The IUPAC name of N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide (CID 85203666) is N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide.
What is the SMILES notation for N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide?
The canonical SMILES for N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCC(C)C.
What is the InChIKey of N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide?
The InChIKey is SRPCYAIMVZBRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H115NO18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-38-49(65)62-44(45(64)37-34-31-28-25-22-20-21-24-27-30-33-36-43(2)3)40-75-59-57(73)54(70)51(67)47(79-59)42-77-61-58(74)55(71)52(68)48(80-61)41-76-60-56(72)53(69)50(66)46(39-63)78-60/h34,37,43-48,50-61,63-64,66-74H,4-33,35-36,38-42H2,1-3H3,(H,62,65).
What are the key properties of N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide?
N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide has a molecular weight of 1150.58 g/mol, XLogP of 6.40, 47 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-17-methyl-1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide is sourced from PubChem (CID 85203666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).