[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

C54H84O6 — CID 163030250

IUPAC[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C54H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,46-48,55-56,59H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,37-35+,42-27+,43-28+,44-31+,45-32+/t36?,46-,47-,48+,54+/m0/s1
InChIKeyXPBKYMYRPVHTAU-MOFLAEIRSA-N
MW829.26 g/mol
LogP13.38
Rot. Bonds27

About [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (PubChem CID 163030250) has the molecular formula C54H84O6 and a molecular weight of 829.26 g/mol. Its IUPAC name is [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-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)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
PubChem CID163030250
Molecular FormulaC54H84O6
Molecular Weight829.26 g/mol
Exact Mass828.63
IUPAC Name[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](C[C@H](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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C54H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,46-48,55-56,59H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,37-35+,42-27+,43-28+,44-31+,45-32+/t36?,46-,47-,48+,54+/m0/s1
InChIKeyXPBKYMYRPVHTAU-MOFLAEIRSA-N
XLogP13.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.26
LogP ≤ 513.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-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)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (CID 163030250) is [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-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)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-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)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](C[C@H](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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O.
What is the InChIKey of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
The InChIKey is XPBKYMYRPVHTAU-MOFLAEIRSA-N. The full InChI is InChI=1S/C54H84O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-51(58)60-48(38-46(6)55)41-53(9,10)50(57)37-35-45(5)32-26-30-43(3)28-24-23-27-42(2)29-25-31-44(4)34-36-49-52(7,8)39-47(56)40-54(49,11)59/h23-32,34-35,37,46-48,55-56,59H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,37-35+,42-27+,43-28+,44-31+,45-32+/t36?,46-,47-,48+,54+/m0/s1.
What are the key properties of [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
[(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate has a molecular weight of 829.26 g/mol, XLogP of 13.38, 27 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-2-hydroxy-6,6,10,14,19,23-hexamethyl-7-oxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is sourced from PubChem (CID 163030250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).