ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate

C31H46N2O6S — CID 163409161

IUPACethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)C(C(=O)OCC)=C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H46N2O6S/c1-9-29(7)15-22(30(8)17(3)11-13-31(18(4)26(29)36)14-12-21(34)25(30)31)39-23(35)16-40-28-32-19(5)24(20(6)33-28)27(37)38-10-2/h9,17-19,22,25-26,36H,1,10-16H2,2-8H3,(H,32,33)/t17-,18+,19?,22-,25+,26+,29-,30+,31+/m1/s1
InChIKeyVNUWPGQHQZGRED-OQRHPSLBSA-N
MW574.78 g/mol
LogP4.81
Rot. Bonds6

About ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 163409161) has the molecular formula C31H46N2O6S and a molecular weight of 574.78 g/mol. Its IUPAC name is ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID163409161
Molecular FormulaC31H46N2O6S
Molecular Weight574.78 g/mol
Exact Mass574.31
IUPAC Nameethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)C(C(=O)OCC)=C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H46N2O6S/c1-9-29(7)15-22(30(8)17(3)11-13-31(18(4)26(29)36)14-12-21(34)25(30)31)39-23(35)16-40-28-32-19(5)24(20(6)33-28)27(37)38-10-2/h9,17-19,22,25-26,36H,1,10-16H2,2-8H3,(H,32,33)/t17-,18+,19?,22-,25+,26+,29-,30+,31+/m1/s1
InChIKeyVNUWPGQHQZGRED-OQRHPSLBSA-N
XLogP4.81
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.78
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate (CID 163409161) is ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2=NC(C)C(C(=O)OCC)=C(C)N2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is VNUWPGQHQZGRED-OQRHPSLBSA-N. The full InChI is InChI=1S/C31H46N2O6S/c1-9-29(7)15-22(30(8)17(3)11-13-31(18(4)26(29)36)14-12-21(34)25(30)31)39-23(35)16-40-28-32-19(5)24(20(6)33-28)27(37)38-10-2/h9,17-19,22,25-26,36H,1,10-16H2,2-8H3,(H,32,33)/t17-,18+,19?,22-,25+,26+,29-,30+,31+/m1/s1.
What are the key properties of ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 574.78 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl]sulfanyl-4,6-dimethyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 163409161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).