[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate

C40H62N2O8 — CID 177371029

IUPAC[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate
SMILESCC(=O)N[C@H](C)[C@H](C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C40H62N2O8/c1-31(41-33(3)43)39(49-36(6)46)29-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-27-38(48-35(5)45)28-25-26-30-40(50-37(7)47)32(2)42-34(4)44/h8-9,12-15,19,21,23,25-27,31-32,38-40H,10-11,16-18,20,22,24,28-30H2,1-7H3,(H,41,43)(H,42,44)/b9-8-,14-12-,15-13-,21-19-,26-25-,27-23+/t31-,32-,38?,39+,40+/m1/s1
InChIKeyTZLZULJBQPWFKW-PJLPSUOQSA-N
MW698.94 g/mol
LogP7.46
Rot. Bonds26

About [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate

[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate (PubChem CID 177371029) has the molecular formula C40H62N2O8 and a molecular weight of 698.94 g/mol. Its IUPAC name is [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate
PubChem CID177371029
Molecular FormulaC40H62N2O8
Molecular Weight698.94 g/mol
Exact Mass698.45
IUPAC Name[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate
SMILESCC(=O)N[C@H](C)[C@H](C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C40H62N2O8/c1-31(41-33(3)43)39(49-36(6)46)29-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-27-38(48-35(5)45)28-25-26-30-40(50-37(7)47)32(2)42-34(4)44/h8-9,12-15,19,21,23,25-27,31-32,38-40H,10-11,16-18,20,22,24,28-30H2,1-7H3,(H,41,43)(H,42,44)/b9-8-,14-12-,15-13-,21-19-,26-25-,27-23+/t31-,32-,38?,39+,40+/m1/s1
InChIKeyTZLZULJBQPWFKW-PJLPSUOQSA-N
XLogP7.46
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.94
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate?
The IUPAC name of [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate (CID 177371029) is [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate?
The canonical SMILES for [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate is CC(=O)N[C@H](C)[C@H](C/C=C\CC(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC[C@H](OC(C)=O)[C@@H](C)NC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate?
The InChIKey is TZLZULJBQPWFKW-PJLPSUOQSA-N. The full InChI is InChI=1S/C40H62N2O8/c1-31(41-33(3)43)39(49-36(6)46)29-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-27-38(48-35(5)45)28-25-26-30-40(50-37(7)47)32(2)42-34(4)44/h8-9,12-15,19,21,23,25-27,31-32,38-40H,10-11,16-18,20,22,24,28-30H2,1-7H3,(H,41,43)(H,42,44)/b9-8-,14-12-,15-13-,21-19-,26-25-,27-23+/t31-,32-,38?,39+,40+/m1/s1.
What are the key properties of [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate?
[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate has a molecular weight of 698.94 g/mol, XLogP of 7.46, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate is sourced from PubChem (CID 177371029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).