[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate

C38H51NO7 — CID 6447402

IUPAC[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate
SMILESCCCCCCCCC/C=C/C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)c4cccnc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C38H51NO7/c1-6-7-8-9-10-11-12-13-14-17-31(40)46-37-21-26(3)38(44)29(32(37)35(37,4)5)20-27(22-36(43)30(38)19-25(2)33(36)41)24-45-34(42)28-16-15-18-39-23-28/h14-20,23,26,29-30,32,43-44H,6-13,21-22,24H2,1-5H3/b17-14+/t26-,29+,30-,32-,36-,37+,38-/m1/s1
InChIKeyWAXNDVGWXIHRRA-IMLCSXTPSA-N
MW633.83 g/mol
LogP6.47
Rot. Bonds13

About [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate

[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate (PubChem CID 6447402) has the molecular formula C38H51NO7 and a molecular weight of 633.83 g/mol. Its IUPAC name is [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate
PubChem CID6447402
Molecular FormulaC38H51NO7
Molecular Weight633.83 g/mol
Exact Mass633.37
IUPAC Name[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate
SMILESCCCCCCCCC/C=C/C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)c4cccnc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIInChI=1S/C38H51NO7/c1-6-7-8-9-10-11-12-13-14-17-31(40)46-37-21-26(3)38(44)29(32(37)35(37,4)5)20-27(22-36(43)30(38)19-25(2)33(36)41)24-45-34(42)28-16-15-18-39-23-28/h14-20,23,26,29-30,32,43-44H,6-13,21-22,24H2,1-5H3/b17-14+/t26-,29+,30-,32-,36-,37+,38-/m1/s1
InChIKeyWAXNDVGWXIHRRA-IMLCSXTPSA-N
XLogP6.47
TPSA123.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate?
The IUPAC name of [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate (CID 6447402) is [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate is CCCCCCCCC/C=C/C(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(COC(=O)c4cccnc4)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate?
The InChIKey is WAXNDVGWXIHRRA-IMLCSXTPSA-N. The full InChI is InChI=1S/C38H51NO7/c1-6-7-8-9-10-11-12-13-14-17-31(40)46-37-21-26(3)38(44)29(32(37)35(37,4)5)20-27(22-36(43)30(38)19-25(2)33(36)41)24-45-34(42)28-16-15-18-39-23-28/h14-20,23,26,29-30,32,43-44H,6-13,21-22,24H2,1-5H3/b17-14+/t26-,29+,30-,32-,36-,37+,38-/m1/s1.
What are the key properties of [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate?
[(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate has a molecular weight of 633.83 g/mol, XLogP of 6.47, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,10S,11R,13S,15R)-13-[(E)-dodec-2-enoyl]oxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 6447402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).