[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate

C48H89NO7 — CID 162981910

IUPAC[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate
SMILESCCCCCC=CCCCCCCCCC(OC(C)=O)C(COC(C)=O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(56-44(5)52)48(53)49-45(41-54-42(3)50)46(55-43(4)51)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h15,17,45-47H,6-14,16,18-41H2,1-5H3,(H,49,53)
InChIKeyGWLGQHPQBOKUGZ-UHFFFAOYSA-N
MW792.24 g/mol
LogP13.37
Rot. Bonds41

About [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate

[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate (PubChem CID 162981910) has the molecular formula C48H89NO7 and a molecular weight of 792.24 g/mol. Its IUPAC name is [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate
PubChem CID162981910
Molecular FormulaC48H89NO7
Molecular Weight792.24 g/mol
Exact Mass791.66
IUPAC Name[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate
SMILESCCCCCC=CCCCCCCCCC(OC(C)=O)C(COC(C)=O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(56-44(5)52)48(53)49-45(41-54-42(3)50)46(55-43(4)51)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h15,17,45-47H,6-14,16,18-41H2,1-5H3,(H,49,53)
InChIKeyGWLGQHPQBOKUGZ-UHFFFAOYSA-N
XLogP13.37
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.24
LogP ≤ 513.37
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'}

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Related Compounds

[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
CID 10842966
[1-[[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-1-oxooctan-2-yl] acetate
CID 154288709
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(Z,2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyhexacosanoyl]amino]octadec-8-enoxy]oxan-2-yl]methyl acetate
CID 11274823
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate
CID 14374671
2,3-diacetyloxypropyl 2-octadec-12-enoyloxyoctadecanoate
CID 173090365
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
(2S,5Z,9Z)-2-acetyloxyhexacosa-5,9-dienoic acid
CID 101340359
(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
CID 123549302
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(E,2R,3S,4S)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxydocosanoyl]amino]-18-methylnonadec-6-enoxy]oxan-2-yl]methyl acetate
CID 162895988

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate?
The IUPAC name of [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate (CID 162981910) is [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate is CCCCCC=CCCCCCCCCC(OC(C)=O)C(COC(C)=O)NC(=O)C(CCCCCCCCCCCCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate?
The InChIKey is GWLGQHPQBOKUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H89NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(56-44(5)52)48(53)49-45(41-54-42(3)50)46(55-43(4)51)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h15,17,45-47H,6-14,16,18-41H2,1-5H3,(H,49,53).
What are the key properties of [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate?
[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate has a molecular weight of 792.24 g/mol, XLogP of 13.37, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate is sourced from PubChem (CID 162981910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).