[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate

C56H99NO14 — CID 52931249

IUPAC[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H99NO14/c1-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-49(63)55(64)57-48(50(67-44(4)59)40-38-36-34-32-30-27-21-19-17-15-13-11-9-2)41-66-56-54(70-47(7)62)53(69-46(6)61)52(68-45(5)60)51(71-56)42-65-43(3)58/h38,40,48-54,56,63H,8-37,39,41-42H2,1-7H3,(H,57,64)/b40-38+/t48-,49?,50+,51+,52-,53?,54?,56+/m0/s1
InChIKeyARMGUVVNRRIQLN-LPILMEKNSA-N
MW1010.40 g/mol
LogP11.55
Rot. Bonds44

About [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate

[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate (PubChem CID 52931249) has the molecular formula C56H99NO14 and a molecular weight of 1010.40 g/mol. Its IUPAC name is [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate
PubChem CID52931249
Molecular FormulaC56H99NO14
Molecular Weight1010.40 g/mol
Exact Mass1009.71
IUPAC Name[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H99NO14/c1-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-49(63)55(64)57-48(50(67-44(4)59)40-38-36-34-32-30-27-21-19-17-15-13-11-9-2)41-66-56-54(70-47(7)62)53(69-46(6)61)52(68-45(5)60)51(71-56)42-65-43(3)58/h38,40,48-54,56,63H,8-37,39,41-42H2,1-7H3,(H,57,64)/b40-38+/t48-,49?,50+,51+,52-,53?,54?,56+/m0/s1
InChIKeyARMGUVVNRRIQLN-LPILMEKNSA-N
XLogP11.55
TPSA199.29 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds44
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.40
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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)-3,4,5-triacetyloxy-6-[(E)-3,4-diacetyloxy-2-(2-acetyloxydocosanoylamino)octadec-6-enoxy]oxan-2-yl]methyl acetate
CID 14374671
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4E,8E,10E)-3-benzoyloxy-2-[[(2R)-2-benzoyloxyhexadecanoyl]amino]-9-methyloctadeca-4,8,10-trienoxy]oxan-2-yl]methyl benzoate
CID 45257620
2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 11061271
[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3S,4R)-3,4-bis[(2,2,2-trideuterioacetyl)oxy]-2-[[(2R)-2-(2,2,2-trideuterioacetyl)oxydocosanoyl]amino]octadec-6-enoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methoxy]-3,4,5-tris[(2,2,2-trideuterioacetyl)oxy]oxan-2-yl]methyl 2,2,2-trideuterioacetate
CID 42637544
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 130467990
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] hexacosanoate
CID 164505717
[(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
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
CID 164504980
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(E)-2-hydroxydocos-13-enoyl]amino]hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-tetracos-15-enoate
CID 164510458
[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxyhexacosanoylamino)heptadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (E)-docos-13-enoate
CID 164504090

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate (CID 52931249) is [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCC/C=C/[C@@H](OC(C)=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is ARMGUVVNRRIQLN-LPILMEKNSA-N. The full InChI is InChI=1S/C56H99NO14/c1-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-49(63)55(64)57-48(50(67-44(4)59)40-38-36-34-32-30-27-21-19-17-15-13-11-9-2)41-66-56-54(70-47(7)62)53(69-46(6)61)52(68-45(5)60)51(71-56)42-65-43(3)58/h38,40,48-54,56,63H,8-37,39,41-42H2,1-7H3,(H,57,64)/b40-38+/t48-,49?,50+,51+,52-,53?,54?,56+/m0/s1.
What are the key properties of [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate?
[(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 1010.40 g/mol, XLogP of 11.55, 44 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3,4,5-triacetyloxy-6-[(E,2S,3R)-3-acetyloxy-2-(2-hydroxydocosanoylamino)octadec-4-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 52931249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).