[(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-(pyridin-2-ylmethyl)pyridine-3-carboxylate

C32H40N2O5 — CID 10302094

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-(pyridin-2-ylmethyl)pyridine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2cccn(Cc3ccccn3)c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H40N2O5/c1-6-30(4)18-25(31(5)20(2)12-14-32(21(3)27(30)36)15-13-24(35)26(31)32)39-29(38)23-11-9-17-34(28(23)37)19-22-10-7-8-16-33-22/h6-11,16-17,20-21,25-27,36H,1,12-15,18-19H2,2-5H3/t20-,21+,25-,26?,27+,30-,31+,32?/m1/s1
InChIKeyZPCCONIFQCMJHC-CAJZWKQOSA-N
MW532.68 g/mol
LogP4.81
Rot. Bonds5

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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyridine-3-carboxylate (PubChem CID 10302094) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyridine-3-carboxylate
PubChem CID10302094
Molecular FormulaC32H40N2O5
Molecular Weight532.68 g/mol
Exact Mass532.29
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-(pyridin-2-ylmethyl)pyridine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)c2cccn(Cc3ccccn3)c2=O)[C@@]2(C)C3C(=O)CCC3(CC[C@H]2C)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H40N2O5/c1-6-30(4)18-25(31(5)20(2)12-14-32(21(3)27(30)36)15-13-24(35)26(31)32)39-29(38)23-11-9-17-34(28(23)37)19-22-10-7-8-16-33-22/h6-11,16-17,20-21,25-27,36H,1,12-15,18-19H2,2-5H3/t20-,21+,25-,26?,27+,30-,31+,32?/m1/s1
InChIKeyZPCCONIFQCMJHC-CAJZWKQOSA-N
XLogP4.81
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.68
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyridine-3-carboxylate (CID 10302094) 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyridine-3-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)c2cccn(Cc3ccccn3)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-(pyridin-2-ylmethyl)pyridine-3-carboxylate?
The InChIKey is ZPCCONIFQCMJHC-CAJZWKQOSA-N. The full InChI is InChI=1S/C32H40N2O5/c1-6-30(4)18-25(31(5)20(2)12-14-32(21(3)27(30)36)15-13-24(35)26(31)32)39-29(38)23-11-9-17-34(28(23)37)19-22-10-7-8-16-33-22/h6-11,16-17,20-21,25-27,36H,1,12-15,18-19H2,2-5H3/t20-,21+,25-,26?,27+,30-,31+,32?/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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyridine-3-carboxylate has a molecular weight of 532.68 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridin-2-ylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10302094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).