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

C52H78O6 — CID 101183207

IUPAC[(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
SMILESCCCCCCCCCCCC(=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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C52H78O6/c1-12-13-14-15-16-17-18-19-20-31-49(56)58-46(36-44(6)53)39-51(9,10)48(55)35-33-43(5)30-24-28-41(3)26-22-21-25-40(2)27-23-29-42(4)32-34-47-50(7,8)37-45(54)38-52(47,11)57/h21-30,32-33,35,45-46,54,57H,12-20,31,36-39H2,1-11H3/b22-21+,27-23+,28-24+,35-33+,40-25+,41-26+,42-29+,43-30+/t34?,45-,46+,52+/m0/s1
InChIKeyQDGHFNKBVRYPGD-YLVXYPSGSA-N
MW799.19 g/mol
LogP12.81
Rot. Bonds25

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

[(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate (PubChem CID 101183207) has the molecular formula C52H78O6 and a molecular weight of 799.19 g/mol. Its IUPAC name is [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate.

Molecular Properties

Compound Name[(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
PubChem CID101183207
Molecular FormulaC52H78O6
Molecular Weight799.19 g/mol
Exact Mass798.58
IUPAC Name[(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate
SMILESCCCCCCCCCCCC(=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=C1C(C)(C)C[C@H](O)C[C@@]1(C)O
InChIInChI=1S/C52H78O6/c1-12-13-14-15-16-17-18-19-20-31-49(56)58-46(36-44(6)53)39-51(9,10)48(55)35-33-43(5)30-24-28-41(3)26-22-21-25-40(2)27-23-29-42(4)32-34-47-50(7,8)37-45(54)38-52(47,11)57/h21-30,32-33,35,45-46,54,57H,12-20,31,36-39H2,1-11H3/b22-21+,27-23+,28-24+,35-33+,40-25+,41-26+,42-29+,43-30+/t34?,45-,46+,52+/m0/s1
InChIKeyQDGHFNKBVRYPGD-YLVXYPSGSA-N
XLogP12.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.19
LogP ≤ 512.81
H-Bond Donors ≤ 52
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 [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate?
The IUPAC name of [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate (CID 101183207) is [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate.
What is the SMILES notation for [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate?
The canonical SMILES for [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate is CCCCCCCCCCCC(=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=C1C(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)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate?
The InChIKey is QDGHFNKBVRYPGD-YLVXYPSGSA-N. The full InChI is InChI=1S/C52H78O6/c1-12-13-14-15-16-17-18-19-20-31-49(56)58-46(36-44(6)53)39-51(9,10)48(55)35-33-43(5)30-24-28-41(3)26-22-21-25-40(2)27-23-29-42(4)32-34-47-50(7,8)37-45(54)38-52(47,11)57/h21-30,32-33,35,45-46,54,57H,12-20,31,36-39H2,1-11H3/b22-21+,27-23+,28-24+,35-33+,40-25+,41-26+,42-29+,43-30+/t34?,45-,46+,52+/m0/s1.
What are the key properties of [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate?
[(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate has a molecular weight of 799.19 g/mol, XLogP of 12.81, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8E,10E,12E,14E,16E,18E,20E,22E)-25-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-6,6,10,14,19,23-hexamethyl-2,7-dioxopentacosa-8,10,12,14,16,18,20,22,24-nonaen-4-yl] dodecanoate is sourced from PubChem (CID 101183207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).