[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate

C38H60N2O6 — CID 44570363

IUPAC[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate
SMILESCC(=O)N[C@H](C)[C@H](C/C=C\C/C=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
InChIInChI=1S/C38H60N2O6/c1-31(39-33(3)41)37(45-35(5)43)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-38(46-36(6)44)32(2)40-34(4)42/h7,9-10,12-13,15-16,18-19,21,25,27,31-32,37-38H,8,11,14,17,20,22-24,26,28-30H2,1-6H3,(H,39,41)(H,40,42)/b9-7-,12-10-,15-13-,18-16-,21-19-,27-25-/t31-,32-,37+,38+/m1/s1
InChIKeyYCZUQDXIWXWSSQ-JXNDVWHMSA-N
MW640.91 g/mol
LogP7.92
Rot. Bonds25

About [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate

[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate (PubChem CID 44570363) has the molecular formula C38H60N2O6 and a molecular weight of 640.91 g/mol. Its IUPAC name is [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate
PubChem CID44570363
Molecular FormulaC38H60N2O6
Molecular Weight640.91 g/mol
Exact Mass640.45
IUPAC Name[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate
SMILESCC(=O)N[C@H](C)[C@H](C/C=C\C/C=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
InChIInChI=1S/C38H60N2O6/c1-31(39-33(3)41)37(45-35(5)43)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-38(46-36(6)44)32(2)40-34(4)42/h7,9-10,12-13,15-16,18-19,21,25,27,31-32,37-38H,8,11,14,17,20,22-24,26,28-30H2,1-6H3,(H,39,41)(H,40,42)/b9-7-,12-10-,15-13-,18-16-,21-19-,27-25-/t31-,32-,37+,38+/m1/s1
InChIKeyYCZUQDXIWXWSSQ-JXNDVWHMSA-N
XLogP7.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-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,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate?
The IUPAC name of [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate (CID 44570363) is [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate.
What is the SMILES notation for [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate?
The canonical SMILES for [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate is CC(=O)N[C@H](C)[C@H](C/C=C\C/C=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.
What is the InChIKey of [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate?
The InChIKey is YCZUQDXIWXWSSQ-JXNDVWHMSA-N. The full InChI is InChI=1S/C38H60N2O6/c1-31(39-33(3)41)37(45-35(5)43)29-27-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-28-30-38(46-36(6)44)32(2)40-34(4)42/h7,9-10,12-13,15-16,18-19,21,25,27,31-32,37-38H,8,11,14,17,20,22-24,26,28-30H2,1-6H3,(H,39,41)(H,40,42)/b9-7-,12-10-,15-13-,18-16-,21-19-,27-25-/t31-,32-,37+,38+/m1/s1.
What are the key properties of [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate?
[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate has a molecular weight of 640.91 g/mol, XLogP of 7.92, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate is sourced from PubChem (CID 44570363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).