[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate

C45H83NO9 — CID 10842966

IUPAC[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)C(CCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C45H83NO9/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-42(53-38(4)48)44(55-40(6)50)41(36-52-37(3)47)46-45(51)43(54-39(5)49)35-33-31-29-26-18-16-14-12-10-8-2/h41-44H,7-36H2,1-6H3,(H,46,51)/t41-,42+,43?,44-/m0/s1
InChIKeyMNXABXXDVZTOAK-GJMRQECBSA-N
MW782.16 g/mol
LogP11.18
Rot. Bonds38

About [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate

[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate (PubChem CID 10842966) has the molecular formula C45H83NO9 and a molecular weight of 782.16 g/mol. Its IUPAC name is [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
PubChem CID10842966
Molecular FormulaC45H83NO9
Molecular Weight782.16 g/mol
Exact Mass781.61
IUPAC Name[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate
SMILESCCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)C(CCCCCCCCCCCC)OC(C)=O
InChIInChI=1S/C45H83NO9/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-42(53-38(4)48)44(55-40(6)50)41(36-52-37(3)47)46-45(51)43(54-39(5)49)35-33-31-29-26-18-16-14-12-10-8-2/h41-44H,7-36H2,1-6H3,(H,46,51)/t41-,42+,43?,44-/m0/s1
InChIKeyMNXABXXDVZTOAK-GJMRQECBSA-N
XLogP11.18
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.16
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2-(2-acetyloxytetracosanoylamino)octadec-12-enyl] acetate
CID 162981910
[(2S,3R,4S)-3,4-diacetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadecyl] acetate
CID 102154207
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S)-3,4-diacetyloxy-2-(2-acetyloxyoctadecanoylamino)octadecoxy]-5-hydroxyoxan-2-yl]methyl acetate
CID 163111752
[(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
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxytetracosanoyl]amino]heptadecoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 177469560
[(2R,3S,4R)-3-acetyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] acetate
CID 99651045
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
[(2S,3S,4R)-2-acetamido-3,4-diacetyloxyhexyl] acetate
CID 101222451
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate?
The IUPAC name of [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate (CID 10842966) is [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate.
What is the SMILES notation for [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate?
The canonical SMILES for [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate is CCCCCCCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)C(CCCCCCCCCCCC)OC(C)=O.
What is the InChIKey of [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate?
The InChIKey is MNXABXXDVZTOAK-GJMRQECBSA-N. The full InChI is InChI=1S/C45H83NO9/c1-7-9-11-13-15-17-19-20-21-22-23-24-25-27-28-30-32-34-42(53-38(4)48)44(55-40(6)50)41(36-52-37(3)47)46-45(51)43(54-39(5)49)35-33-31-29-26-18-16-14-12-10-8-2/h41-44H,7-36H2,1-6H3,(H,46,51)/t41-,42+,43?,44-/m0/s1.
What are the key properties of [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate?
[(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate has a molecular weight of 782.16 g/mol, XLogP of 11.18, 38 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3,4-diacetyloxy-2-(2-acetyloxytetradecanoylamino)tricosyl] acetate is sourced from PubChem (CID 10842966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).