[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate

C28H38N4O5S — CID 59996608

IUPAC[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
SMILESCC[C@]1(C)C[C@@H](OC(=O)c2n[nH]c3nc(SC)ncc3c2=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H38N4O5S/c1-7-26(4)12-18(37-24(36)19-20(34)16-13-29-25(38-6)30-23(16)32-31-19)27(5)14(2)8-10-28(15(3)22(26)35)11-9-17(33)21(27)28/h13-15,18,21-22,35H,7-12H2,1-6H3,(H,29,30,32,34)/t14?,15-,18+,21?,22-,26+,27-,28-/m0/s1
InChIKeyWKLSZUJXZOPPPU-CPCSPEOCSA-N
MW542.70 g/mol
LogP4.18
Rot. Bonds4

About [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate

[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate (PubChem CID 59996608) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
PubChem CID59996608
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC Name[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate
SMILESCC[C@]1(C)C[C@@H](OC(=O)c2n[nH]c3nc(SC)ncc3c2=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H38N4O5S/c1-7-26(4)12-18(37-24(36)19-20(34)16-13-29-25(38-6)30-23(16)32-31-19)27(5)14(2)8-10-28(15(3)22(26)35)11-9-17(33)21(27)28/h13-15,18,21-22,35H,7-12H2,1-6H3,(H,29,30,32,34)/t14?,15-,18+,21?,22-,26+,27-,28-/m0/s1
InChIKeyWKLSZUJXZOPPPU-CPCSPEOCSA-N
XLogP4.18
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate (CID 59996608) is [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate is CC[C@]1(C)C[C@@H](OC(=O)c2n[nH]c3nc(SC)ncc3c2=O)[C@]2(C)C(C)CC[C@]3(CCC(=O)C32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
The InChIKey is WKLSZUJXZOPPPU-CPCSPEOCSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-7-26(4)12-18(37-24(36)19-20(34)16-13-29-25(38-6)30-23(16)32-31-19)27(5)14(2)8-10-28(15(3)22(26)35)11-9-17(33)21(27)28/h13-15,18,21-22,35H,7-12H2,1-6H3,(H,29,30,32,34)/t14?,15-,18+,21?,22-,26+,27-,28-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate?
[(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate has a molecular weight of 542.70 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R)-4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 7-methylsulfanyl-4-oxo-1H-pyrimido[4,5-c]pyridazine-3-carboxylate is sourced from PubChem (CID 59996608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).