[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate

C33H40N2O6 — CID 10231322

IUPAC[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2cccn(CC(=O)c3cccnc3)c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H40N2O6/c1-6-31(4)17-26(32(5)20(2)11-13-33(21(3)28(31)38)14-12-24(36)27(32)33)41-30(40)23-10-8-16-35(29(23)39)19-25(37)22-9-7-15-34-18-22/h6-10,15-16,18,20-21,26-28,38H,1,11-14,17,19H2,2-5H3/t20-,21+,26-,27?,28+,31-,32+,33?/m1/s1
InChIKeyRVGLZLNECKMYIY-QDIRGRKRSA-N
MW560.69 g/mol
LogP4.65
Rot. Bonds6

About [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate

[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate (PubChem CID 10231322) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate
PubChem CID10231322
Molecular FormulaC33H40N2O6
Molecular Weight560.69 g/mol
Exact Mass560.29
IUPAC Name[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2cccn(CC(=O)c3cccnc3)c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H40N2O6/c1-6-31(4)17-26(32(5)20(2)11-13-33(21(3)28(31)38)14-12-24(36)27(32)33)41-30(40)23-10-8-16-35(29(23)39)19-25(37)22-9-7-15-34-18-22/h6-10,15-16,18,20-21,26-28,38H,1,11-14,17,19H2,2-5H3/t20-,21+,26-,27?,28+,31-,32+,33?/m1/s1
InChIKeyRVGLZLNECKMYIY-QDIRGRKRSA-N
XLogP4.65
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate (CID 10231322) is [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)c2cccn(CC(=O)c3cccnc3)c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate?
The InChIKey is RVGLZLNECKMYIY-QDIRGRKRSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-6-31(4)17-26(32(5)20(2)11-13-33(21(3)28(31)38)14-12-24(36)27(32)33)41-30(40)23-10-8-16-35(29(23)39)19-25(37)22-9-7-15-34-18-22/h6-10,15-16,18,20-21,26-28,38H,1,11-14,17,19H2,2-5H3/t20-,21+,26-,27?,28+,31-,32+,33?/m1/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate?
[(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate has a molecular weight of 560.69 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-oxo-1-(2-oxo-2-pyridin-3-ylethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10231322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).