[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

C54H84O7 — CID 163053400

IUPAC[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C54H84O7/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)61-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54(60)52(9,10)39-47(56)40-53(54,11)59/h23-32,34-37,47-48,56,59-60H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36+,42-27+,43-28+,44-31+,45-32+/t47-,48+,53+,54+/m0/s1
InChIKeyQDZWWJNTPKQWQD-RIBAHGSFSA-N
MW845.26 g/mol
LogP12.79
Rot. Bonds28

About [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate

[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (PubChem CID 163053400) has the molecular formula C54H84O7 and a molecular weight of 845.26 g/mol. Its IUPAC name is [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate
PubChem CID163053400
Molecular FormulaC54H84O7
Molecular Weight845.26 g/mol
Exact Mass844.62
IUPAC Name[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C54H84O7/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)61-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54(60)52(9,10)39-47(56)40-53(54,11)59/h23-32,34-37,47-48,56,59-60H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36+,42-27+,43-28+,44-31+,45-32+/t47-,48+,53+,54+/m0/s1
InChIKeyQDZWWJNTPKQWQD-RIBAHGSFSA-N
XLogP12.79
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 512.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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 [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate (CID 163053400) is [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-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@@]1(O)C(C)(C)C[C@H](O)C[C@@]1(C)O.
What is the InChIKey of [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
The InChIKey is QDZWWJNTPKQWQD-RIBAHGSFSA-N. The full InChI is InChI=1S/C54H84O7/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)61-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54(60)52(9,10)39-47(56)40-53(54,11)59/h23-32,34-37,47-48,56,59-60H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36+,42-27+,43-28+,44-31+,45-32+/t47-,48+,53+,54+/m0/s1.
What are the key properties of [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate?
[(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate has a molecular weight of 845.26 g/mol, XLogP of 12.79, 28 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8E,10E,12E,14E,16E,18E,20E,22E,24E)-6,6,10,14,19,23-hexamethyl-2,7-dioxo-25-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]pentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] tetradecanoate is sourced from PubChem (CID 163053400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).