[(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate

C41H51NO6 — CID 57399884

IUPAC[(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)COC(=O)c6ccc7ccccc7n6)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12
InChIInChI=1S/C41H51NO6/c1-25(23-47-37(45)31-15-14-28-12-7-8-13-30(28)42-31)10-9-11-26(2)29-16-18-39(5)33-22-32-35(27(3)36(44)48-32)41(19-17-34(43)46-6)24-40(33,41)21-20-38(29,39)4/h7-8,10,12-15,26,29,32-33,35H,3,9,11,16-24H2,1-2,4-6H3/b25-10+/t26-,29-,32-,33+,35-,38-,39+,40+,41-/m1/s1
InChIKeyFNNKEPUPOGRHEM-DXLWWQPSSA-N
MW653.86 g/mol
LogP8.42
Rot. Bonds10

About [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate

[(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate (PubChem CID 57399884) has the molecular formula C41H51NO6 and a molecular weight of 653.86 g/mol. Its IUPAC name is [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate
PubChem CID57399884
Molecular FormulaC41H51NO6
Molecular Weight653.86 g/mol
Exact Mass653.37
IUPAC Name[(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate
SMILESC=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)COC(=O)c6ccc7ccccc7n6)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12
InChIInChI=1S/C41H51NO6/c1-25(23-47-37(45)31-15-14-28-12-7-8-13-30(28)42-31)10-9-11-26(2)29-16-18-39(5)33-22-32-35(27(3)36(44)48-32)41(19-17-34(43)46-6)24-40(33,41)21-20-38(29,39)4/h7-8,10,12-15,26,29,32-33,35H,3,9,11,16-24H2,1-2,4-6H3/b25-10+/t26-,29-,32-,33+,35-,38-,39+,40+,41-/m1/s1
InChIKeyFNNKEPUPOGRHEM-DXLWWQPSSA-N
XLogP8.42
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate 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 [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate?
The IUPAC name of [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate (CID 57399884) is [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate.
What is the SMILES notation for [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate?
The canonical SMILES for [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate is C=C1C(=O)O[C@@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@H](C)CC/C=C(\C)COC(=O)c6ccc7ccccc7n6)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12.
What is the InChIKey of [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate?
The InChIKey is FNNKEPUPOGRHEM-DXLWWQPSSA-N. The full InChI is InChI=1S/C41H51NO6/c1-25(23-47-37(45)31-15-14-28-12-7-8-13-30(28)42-31)10-9-11-26(2)29-16-18-39(5)33-22-32-35(27(3)36(44)48-32)41(19-17-34(43)46-6)24-40(33,41)21-20-38(29,39)4/h7-8,10,12-15,26,29,32-33,35H,3,9,11,16-24H2,1-2,4-6H3/b25-10+/t26-,29-,32-,33+,35-,38-,39+,40+,41-/m1/s1.
What are the key properties of [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate?
[(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate has a molecular weight of 653.86 g/mol, XLogP of 8.42, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R)-6-[(1S,3R,4R,8R,10S,11S,14R,15R)-3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enyl] quinoline-2-carboxylate is sourced from PubChem (CID 57399884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).