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

C68H110O8 — CID 162966750

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

[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (PubChem CID 162966750) has the molecular formula C68H110O8 and a molecular weight of 1055.62 g/mol. Its IUPAC name is [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
• PubChem CID: 162966750
• Molecular Formula: C68H110O8
• Molecular Weight: 1055.62 g/mol
• Exact Mass: 1054.82
• IUPAC Name: [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
• SMILES: 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](C[C@H](C)O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C68H110O8/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/h35-44,47-50,59,61-62,69H,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+/t59-,61+,62+/m0/s1
• InChIKey: IOBASECSZGCHLO-PRUSYKMFSA-N
• XLogP: 18.50
• TPSA: 124.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.62
LogP ≤ 5	18.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

The IUPAC name of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (CID 162966750) is [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate.

What is the SMILES notation for [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

The canonical SMILES for [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-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](C[C@H](C)O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

The InChIKey is IOBASECSZGCHLO-PRUSYKMFSA-N. The full InChI is InChI=1S/C68H110O8/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/h35-44,47-50,59,61-62,69H,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+/t59-,61+,62+/m0/s1.

What are the key properties of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?

[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate has a molecular weight of 1055.62 g/mol, XLogP of 18.50, 46 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E,24E,29S)-2-hydroxy-6,6,10,14,19,23,27,27-octamethyl-7,26,31-trioxo-29-tetradecanoyloxydotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is sourced from PubChem (CID 162966750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).