[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate

C31H46N2O5S — CID 162657976

IUPAC[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OCCCC)n2)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H46N2O5S/c1-8-10-15-37-24-16-20(4)32-28(33-24)39-18-25(35)38-23-17-29(6,9-2)27(36)21(5)31-13-11-19(3)30(23,7)26(31)22(34)12-14-31/h9,16,19,21,23,26-27,36H,2,8,10-15,17-18H2,1,3-7H3/t19-,21+,23-,26+,27+,29-,30-,31+/m1/s1
InChIKeyNYRPONDGKAOWKB-RQLDQUHFSA-N
MW558.79 g/mol
LogP5.96
Rot. Bonds9

About [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate

[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate (PubChem CID 162657976) has the molecular formula C31H46N2O5S and a molecular weight of 558.79 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate
PubChem CID162657976
Molecular FormulaC31H46N2O5S
Molecular Weight558.79 g/mol
Exact Mass558.31
IUPAC Name[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OCCCC)n2)[C@@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H46N2O5S/c1-8-10-15-37-24-16-20(4)32-28(33-24)39-18-25(35)38-23-17-29(6,9-2)27(36)21(5)31-13-11-19(3)30(23,7)26(31)22(34)12-14-31/h9,16,19,21,23,26-27,36H,2,8,10-15,17-18H2,1,3-7H3/t19-,21+,23-,26+,27+,29-,30-,31+/m1/s1
InChIKeyNYRPONDGKAOWKB-RQLDQUHFSA-N
XLogP5.96
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate (CID 162657976) is [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(C)cc(OCCCC)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 [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is NYRPONDGKAOWKB-RQLDQUHFSA-N. The full InChI is InChI=1S/C31H46N2O5S/c1-8-10-15-37-24-16-20(4)32-28(33-24)39-18-25(35)38-23-17-29(6,9-2)27(36)21(5)31-13-11-19(3)30(23,7)26(31)22(34)12-14-31/h9,16,19,21,23,26-27,36H,2,8,10-15,17-18H2,1,3-7H3/t19-,21+,23-,26+,27+,29-,30-,31+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate?
[(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 558.79 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7S,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-butoxy-6-methylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 162657976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).