[(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] pyridine-4-carboxylate

C37H49NO6 — CID 57396443

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] pyridine-4-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)c6ccncc6)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12
InChIInChI=1S/C37H49NO6/c1-23(21-43-33(41)26-12-18-38-19-13-26)8-7-9-24(2)27-10-14-35(5)29-20-28-31(25(3)32(40)44-28)37(15-11-30(39)42-6)22-36(29,37)17-16-34(27,35)4/h8,12-13,18-19,24,27-29,31H,3,7,9-11,14-17,20-22H2,1-2,4-6H3/b23-8+/t24-,27-,28-,29+,31-,34-,35+,36+,37-/m1/s1
InChIKeyOCEZCDNYWVAEEC-UHMVTWQBSA-N
MW603.80 g/mol
LogP7.26
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] pyridine-4-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] pyridine-4-carboxylate (PubChem CID 57396443) has the molecular formula C37H49NO6 and a molecular weight of 603.80 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] pyridine-4-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] pyridine-4-carboxylate
PubChem CID57396443
Molecular FormulaC37H49NO6
Molecular Weight603.80 g/mol
Exact Mass603.36
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] pyridine-4-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)c6ccncc6)CC[C@@]35C)C[C@]4(CCC(=O)OC)[C@H]12
InChIInChI=1S/C37H49NO6/c1-23(21-43-33(41)26-12-18-38-19-13-26)8-7-9-24(2)27-10-14-35(5)29-20-28-31(25(3)32(40)44-28)37(15-11-30(39)42-6)22-36(29,37)17-16-34(27,35)4/h8,12-13,18-19,24,27-29,31H,3,7,9-11,14-17,20-22H2,1-2,4-6H3/b23-8+/t24-,27-,28-,29+,31-,34-,35+,36+,37-/m1/s1
InChIKeyOCEZCDNYWVAEEC-UHMVTWQBSA-N
XLogP7.26
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 57.26
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] pyridine-4-carboxylate with MolForge

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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] pyridine-4-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] pyridine-4-carboxylate (CID 57396443) 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] pyridine-4-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] pyridine-4-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] pyridine-4-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)c6ccncc6)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] pyridine-4-carboxylate?
The InChIKey is OCEZCDNYWVAEEC-UHMVTWQBSA-N. The full InChI is InChI=1S/C37H49NO6/c1-23(21-43-33(41)26-12-18-38-19-13-26)8-7-9-24(2)27-10-14-35(5)29-20-28-31(25(3)32(40)44-28)37(15-11-30(39)42-6)22-36(29,37)17-16-34(27,35)4/h8,12-13,18-19,24,27-29,31H,3,7,9-11,14-17,20-22H2,1-2,4-6H3/b23-8+/t24-,27-,28-,29+,31-,34-,35+,36+,37-/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] pyridine-4-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] pyridine-4-carboxylate has a molecular weight of 603.80 g/mol, XLogP of 7.26, 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] pyridine-4-carboxylate is sourced from PubChem (CID 57396443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).