[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

C68H108O8 — CID 101183203

IUPAC[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)C[C@@H](CC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C68H108O8/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(73)75-61(51-59(7)69)53-67(9,10)63(71)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64(72)68(11,12)54-62(52-60(8)70)76-66(74)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,61-62H,13-34,45-46,51-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62-/m1/s1
InChIKeyGLZKMOHEXKQACW-YCWVDWBYSA-N
MW1053.60 g/mol
LogP18.71
Rot. Bonds46

About [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (PubChem CID 101183203) has the molecular formula C68H108O8 and a molecular weight of 1053.60 g/mol. Its IUPAC name is [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate.

Molecular Properties

Compound Name[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
PubChem CID101183203
Molecular FormulaC68H108O8
Molecular Weight1053.60 g/mol
Exact Mass1052.80
IUPAC Name[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)C[C@@H](CC(C)=O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C68H108O8/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(73)75-61(51-59(7)69)53-67(9,10)63(71)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64(72)68(11,12)54-62(52-60(8)70)76-66(74)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,61-62H,13-34,45-46,51-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62-/m1/s1
InChIKeyGLZKMOHEXKQACW-YCWVDWBYSA-N
XLogP18.71
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.60
LogP ≤ 518.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate with MolForge

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Related Compounds

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CID 101183204
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Frequently Asked Questions

What is the IUPAC name of [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
The IUPAC name of [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (CID 101183203) is [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate.
What is the SMILES notation for [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
The canonical SMILES for [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CC(C)=O)CC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)C(C)(C)C[C@@H](CC(C)=O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
The InChIKey is GLZKMOHEXKQACW-YCWVDWBYSA-N. The full InChI is InChI=1S/C68H108O8/c1-13-15-17-19-21-23-25-27-29-31-33-45-65(73)75-61(51-59(7)69)53-67(9,10)63(71)49-47-57(5)43-37-41-55(3)39-35-36-40-56(4)42-38-44-58(6)48-50-64(72)68(11,12)54-62(52-60(8)70)76-66(74)46-34-32-30-28-26-24-22-20-18-16-14-2/h35-44,47-50,61-62H,13-34,45-46,51-54H2,1-12H3/b36-35+,41-37+,42-38+,49-47+,50-48+,55-39+,56-40+,57-43+,58-44+/t61-,62-/m1/s1.
What are the key properties of [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate has a molecular weight of 1053.60 g/mol, XLogP of 18.71, 46 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is sourced from PubChem (CID 101183203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).