[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate

C52H88N2O8 — CID 171051530

IUPAC[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate
SMILESCC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCC(CCCC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C)OC(=O)CCCn1ccnc1)OCCC(C)CCC=C(C)C
InChIInChI=1S/C52H88N2O8/c1-40(2)18-14-20-42(5)29-36-59-50(60-37-30-43(6)21-15-19-41(3)4)27-26-47(55)58-35-13-11-10-12-22-45(61-48(56)25-17-33-54-34-32-53-39-54)23-16-24-49(57)62-46-38-44-28-31-52(46,9)51(44,7)8/h18-19,32,34,39,42-46,50H,10-17,20-31,33,35-38H2,1-9H3/t42?,43?,44?,45?,46-,50?,52-/m1/s1
InChIKeyMAMYVHWYINCSCL-IHPNSPCESA-N
MW869.28 g/mol
LogP12.68
Rot. Bonds34

About [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate

[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate (PubChem CID 171051530) has the molecular formula C52H88N2O8 and a molecular weight of 869.28 g/mol. Its IUPAC name is [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate.

Molecular Properties

Compound Name[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate
PubChem CID171051530
Molecular FormulaC52H88N2O8
Molecular Weight869.28 g/mol
Exact Mass868.65
IUPAC Name[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate
SMILESCC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCC(CCCC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C)OC(=O)CCCn1ccnc1)OCCC(C)CCC=C(C)C
InChIInChI=1S/C52H88N2O8/c1-40(2)18-14-20-42(5)29-36-59-50(60-37-30-43(6)21-15-19-41(3)4)27-26-47(55)58-35-13-11-10-12-22-45(61-48(56)25-17-33-54-34-32-53-39-54)23-16-24-49(57)62-46-38-44-28-31-52(46,9)51(44,7)8/h18-19,32,34,39,42-46,50H,10-17,20-31,33,35-38H2,1-9H3/t42?,43?,44?,45?,46-,50?,52-/m1/s1
InChIKeyMAMYVHWYINCSCL-IHPNSPCESA-N
XLogP12.68
TPSA115.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.28
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate with MolForge

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

Launch Full Analysis

Related Compounds

6-[2-hydroxyethyl-[4-oxo-4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butyl]amino]hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
CID 176573227
heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 174140445
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299
1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]imidazole
CID 58526065
6-(2-hydroxyethylamino)hexyl 4,4-bis(3,7-dimethyloct-6-enoxy)butanoate
CID 176573285
[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
CID 71604049
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-propan-2-ylsulfanylacetate
CID 112725634
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962303
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium
CID 3939839
[(3R)-1-ethyl-2,2-dimethyl-3-bicyclo[3.1.0]hexanyl] 5-[4-(dimethylamino)butanoyloxy]-11-[3-[6-methyl-7-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1,3-dioxecan-2-yl]propanoyloxy]undecanoate
CID 170968496

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate?
The IUPAC name of [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate (CID 171051530) is [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate.
What is the SMILES notation for [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate?
The canonical SMILES for [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate is CC(C)=CCCC(C)CCOC(CCC(=O)OCCCCCCC(CCCC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C)OC(=O)CCCn1ccnc1)OCCC(C)CCC=C(C)C.
What is the InChIKey of [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate?
The InChIKey is MAMYVHWYINCSCL-IHPNSPCESA-N. The full InChI is InChI=1S/C52H88N2O8/c1-40(2)18-14-20-42(5)29-36-59-50(60-37-30-43(6)21-15-19-41(3)4)27-26-47(55)58-35-13-11-10-12-22-45(61-48(56)25-17-33-54-34-32-53-39-54)23-16-24-49(57)62-46-38-44-28-31-52(46,9)51(44,7)8/h18-19,32,34,39,42-46,50H,10-17,20-31,33,35-38H2,1-9H3/t42?,43?,44?,45?,46-,50?,52-/m1/s1.
What are the key properties of [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate?
[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate has a molecular weight of 869.28 g/mol, XLogP of 12.68, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 11-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxy]-5-(4-imidazol-1-ylbutanoyloxy)undecanoate is sourced from PubChem (CID 171051530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).