[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate

C41H77NO7 — CID 58283845

IUPAC[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CCC(=O)[C@@H](CO)NC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(46)48-35-37(32-33-39(45)38(34-43)42-36(3)44)49-41(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,43H,4-35H2,1-3H3,(H,42,44)/t37-,38+/m0/s1
InChIKeyOSVMBCFDMUXXSW-QPPIDDCLSA-N
MW696.07 g/mol
LogP10.25
Rot. Bonds37

About [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate

[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate (PubChem CID 58283845) has the molecular formula C41H77NO7 and a molecular weight of 696.07 g/mol. Its IUPAC name is [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate.

Molecular Properties

Compound Name[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate
PubChem CID58283845
Molecular FormulaC41H77NO7
Molecular Weight696.07 g/mol
Exact Mass695.57
IUPAC Name[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](CCC(=O)[C@@H](CO)NC(C)=O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H77NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(46)48-35-37(32-33-39(45)38(34-43)42-36(3)44)49-41(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,43H,4-35H2,1-3H3,(H,42,44)/t37-,38+/m0/s1
InChIKeyOSVMBCFDMUXXSW-QPPIDDCLSA-N
XLogP10.25
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.07
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate 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

(2-hexadecanoyloxy-4-hydroxybutyl) hexadecanoate
CID 134931177
[(2S)-2-decanoyloxy-3-hydroxypropyl] heptadecanoate
CID 131802452
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate?
The IUPAC name of [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate (CID 58283845) is [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate.
What is the SMILES notation for [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate?
The canonical SMILES for [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](CCC(=O)[C@@H](CO)NC(C)=O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate?
The InChIKey is OSVMBCFDMUXXSW-QPPIDDCLSA-N. The full InChI is InChI=1S/C41H77NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-40(46)48-35-37(32-33-39(45)38(34-43)42-36(3)44)49-41(47)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h37-38,43H,4-35H2,1-3H3,(H,42,44)/t37-,38+/m0/s1.
What are the key properties of [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate?
[(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate has a molecular weight of 696.07 g/mol, XLogP of 10.25, 37 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-acetamido-2-hexadecanoyloxy-7-hydroxy-5-oxoheptyl] hexadecanoate is sourced from PubChem (CID 58283845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).