[(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate

C41H73NO7 — CID 11365986

IUPAC[(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate
SMILESCCCCCCCCC/C=C/CC/C=C/[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)[C@@H](CCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C41H73NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(48-36(4)44)38(34-47-35(3)43)42-41(46)40(49-37(5)45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,38-40H,6-21,23,25-29,31,33-34H2,1-5H3,(H,42,46)/b24-22+,32-30+/t38-,39+,40+/m0/s1
InChIKeyBBOJRIVNXOWVHJ-OJVICPRISA-N
MW692.03 g/mol
LogP10.41
Rot. Bonds33

About [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate

[(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate (PubChem CID 11365986) has the molecular formula C41H73NO7 and a molecular weight of 692.03 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate.

Molecular Properties

Compound Name[(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate
PubChem CID11365986
Molecular FormulaC41H73NO7
Molecular Weight692.03 g/mol
Exact Mass691.54
IUPAC Name[(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate
SMILESCCCCCCCCC/C=C/CC/C=C/[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)[C@@H](CCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C41H73NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(48-36(4)44)38(34-47-35(3)43)42-41(46)40(49-37(5)45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,38-40H,6-21,23,25-29,31,33-34H2,1-5H3,(H,42,46)/b24-22+,32-30+/t38-,39+,40+/m0/s1
InChIKeyBBOJRIVNXOWVHJ-OJVICPRISA-N
XLogP10.41
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.03
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate with MolForge

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Related Compounds

3-Dehydroxy ceramide 1
CID 5282311
N-(omega-linoleoyloxydotricontanoyl)sphingosine
CID 122382708
N-(omega-linoleoyloxy-octacosanoyl)sphingosine
CID 153742693
1-O-Oleoyl-N-acetylsphingosine
CID 71768165
N,O-dioleoylethanolamine
CID 71768174
9,12-Octadecadienoic acid (9Z,12Z)-, 30-(((1S,2R,3E,5R)-2,5-dihydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl)amino)-30-oxotriacontyl ester
CID 11651004
O-oleoylanandamide
CID 71768152
1-O-stearoyl-N-acetylsphingosine
CID 71768156
1-O-linoleoyl-N-acetylsphingosine
CID 71768162
1-O-palmitoyl-N-acetylsphingosine
CID 71768163
[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate
CID 162969060
1-O-myristoyl-Cer(d18:1/16:0)
CID 118701783

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate?
The IUPAC name of [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate (CID 11365986) is [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate.
What is the SMILES notation for [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate?
The canonical SMILES for [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate is CCCCCCCCC/C=C/CC/C=C/[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)[C@@H](CCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate?
The InChIKey is BBOJRIVNXOWVHJ-OJVICPRISA-N. The full InChI is InChI=1S/C41H73NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(48-36(4)44)38(34-47-35(3)43)42-41(46)40(49-37(5)45)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h22,24,30,32,38-40H,6-21,23,25-29,31,33-34H2,1-5H3,(H,42,46)/b24-22+,32-30+/t38-,39+,40+/m0/s1.
What are the key properties of [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate?
[(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate has a molecular weight of 692.03 g/mol, XLogP of 10.41, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4E,8E)-3-acetyloxy-2-[[(2R)-2-acetyloxyheptadecanoyl]amino]octadeca-4,8-dienyl] acetate is sourced from PubChem (CID 11365986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).