[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate

C49H86O12 — CID 11636478

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCC/C(=C\[C@H](CCCCCCCCCCCCC(C)C)OC(C)=O)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C49H86O12/c1-9-10-11-12-13-14-15-16-20-23-26-29-32-43(34-44(57-39(5)51)33-30-27-24-21-18-17-19-22-25-28-31-37(2)3)35-56-49-48(60-42(8)54)47(59-41(7)53)46(58-40(6)52)45(61-49)36-55-38(4)50/h34,37,44-49H,9-33,35-36H2,1-8H3/b43-34+/t44-,45+,46+,47-,48+,49+/m0/s1
InChIKeyPLGJNHZNMVOLHF-HKMQUTJJSA-N
MW867.21 g/mol
LogP11.37
Rot. Bonds36

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate (PubChem CID 11636478) has the molecular formula C49H86O12 and a molecular weight of 867.21 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
PubChem CID11636478
Molecular FormulaC49H86O12
Molecular Weight867.21 g/mol
Exact Mass866.61
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCC/C(=C\[C@H](CCCCCCCCCCCCC(C)C)OC(C)=O)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C49H86O12/c1-9-10-11-12-13-14-15-16-20-23-26-29-32-43(34-44(57-39(5)51)33-30-27-24-21-18-17-19-22-25-28-31-37(2)3)35-56-49-48(60-42(8)54)47(59-41(7)53)46(58-40(6)52)45(61-49)36-55-38(4)50/h34,37,44-49H,9-33,35-36H2,1-8H3/b43-34+/t44-,45+,46+,47-,48+,49+/m0/s1
InChIKeyPLGJNHZNMVOLHF-HKMQUTJJSA-N
XLogP11.37
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.21
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate (CID 11636478) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCC/C(=C\[C@H](CCCCCCCCCCCCC(C)C)OC(C)=O)CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?
The InChIKey is PLGJNHZNMVOLHF-HKMQUTJJSA-N. The full InChI is InChI=1S/C49H86O12/c1-9-10-11-12-13-14-15-16-20-23-26-29-32-43(34-44(57-39(5)51)33-30-27-24-21-18-17-19-22-25-28-31-37(2)3)35-56-49-48(60-42(8)54)47(59-41(7)53)46(58-40(6)52)45(61-49)36-55-38(4)50/h34,37,44-49H,9-33,35-36H2,1-8H3/b43-34+/t44-,45+,46+,47-,48+,49+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate has a molecular weight of 867.21 g/mol, XLogP of 11.37, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,4S)-4-acetyloxy-17-methyl-2-tetradecyloctadec-2-enoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11636478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).