[(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate

C28H47NO9 — CID 11038834

IUPAC[(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate
SMILESCCCCCCCCCCC/C=C\[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C28H47NO9/c1-7-8-9-10-11-12-13-14-15-16-17-18-26(36-22(4)32)28(38-24(6)34)27(37-23(5)33)25(29-20(2)30)19-35-21(3)31/h17-18,25-28H,7-16,19H2,1-6H3,(H,29,30)/b18-17-/t25-,26+,27-,28+/m0/s1
InChIKeyPQPUTMLPYRFZEN-YLOZJGHASA-N
MW541.68 g/mol
LogP4.33
Rot. Bonds20

About [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate

[(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate (PubChem CID 11038834) has the molecular formula C28H47NO9 and a molecular weight of 541.68 g/mol. Its IUPAC name is [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate.

Molecular Properties

Compound Name[(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate
PubChem CID11038834
Molecular FormulaC28H47NO9
Molecular Weight541.68 g/mol
Exact Mass541.33
IUPAC Name[(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate
SMILESCCCCCCCCCCC/C=C\[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C28H47NO9/c1-7-8-9-10-11-12-13-14-15-16-17-18-26(36-22(4)32)28(38-24(6)34)27(37-23(5)33)25(29-20(2)30)19-35-21(3)31/h17-18,25-28H,7-16,19H2,1-6H3,(H,29,30)/b18-17-/t25-,26+,27-,28+/m0/s1
InChIKeyPQPUTMLPYRFZEN-YLOZJGHASA-N
XLogP4.33
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.33
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate?
The IUPAC name of [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate (CID 11038834) is [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate.
What is the SMILES notation for [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate?
The canonical SMILES for [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate is CCCCCCCCCCC/C=C\[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate?
The InChIKey is PQPUTMLPYRFZEN-YLOZJGHASA-N. The full InChI is InChI=1S/C28H47NO9/c1-7-8-9-10-11-12-13-14-15-16-17-18-26(36-22(4)32)28(38-24(6)34)27(37-23(5)33)25(29-20(2)30)19-35-21(3)31/h17-18,25-28H,7-16,19H2,1-6H3,(H,29,30)/b18-17-/t25-,26+,27-,28+/m0/s1.
What are the key properties of [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate?
[(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate has a molecular weight of 541.68 g/mol, XLogP of 4.33, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S,4R,5R)-2-acetamido-3,4,5-triacetyloxyoctadec-6-enyl] acetate is sourced from PubChem (CID 11038834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).