[(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate

C28H39NO5S — CID 90682656

IUPAC[(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccnc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H39NO5S/c1-6-26(4)14-22(34-23(32)16-35-20-9-12-29-19(13-20)15-30)27(5)17(2)7-10-28(18(3)25(26)33)11-8-21(31)24(27)28/h6,9,12-13,17-18,22,24-25,30,33H,1,7-8,10-11,14-16H2,2-5H3/t17-,18+,22-,24+,25+,26-,27+,28+/m1/s1
InChIKeyHREZBSMCGIYRMW-HMQJICCGSA-N
MW501.69 g/mol
LogP4.57
Rot. Bonds6

About [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate

[(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate (PubChem CID 90682656) has the molecular formula C28H39NO5S and a molecular weight of 501.69 g/mol. Its IUPAC name is [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Name[(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate
PubChem CID90682656
Molecular FormulaC28H39NO5S
Molecular Weight501.69 g/mol
Exact Mass501.25
IUPAC Name[(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2ccnc(CO)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C28H39NO5S/c1-6-26(4)14-22(34-23(32)16-35-20-9-12-29-19(13-20)15-30)27(5)17(2)7-10-28(18(3)25(26)33)11-8-21(31)24(27)28/h6,9,12-13,17-18,22,24-25,30,33H,1,7-8,10-11,14-16H2,2-5H3/t17-,18+,22-,24+,25+,26-,27+,28+/m1/s1
InChIKeyHREZBSMCGIYRMW-HMQJICCGSA-N
XLogP4.57
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate?
The IUPAC name of [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate (CID 90682656) is [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate?
The canonical SMILES for [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2ccnc(CO)c2)[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,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate?
The InChIKey is HREZBSMCGIYRMW-HMQJICCGSA-N. The full InChI is InChI=1S/C28H39NO5S/c1-6-26(4)14-22(34-23(32)16-35-20-9-12-29-19(13-20)15-30)27(5)17(2)7-10-28(18(3)25(26)33)11-8-21(31)24(27)28/h6,9,12-13,17-18,22,24-25,30,33H,1,7-8,10-11,14-16H2,2-5H3/t17-,18+,22-,24+,25+,26-,27+,28+/m1/s1.
What are the key properties of [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate?
[(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate has a molecular weight of 501.69 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] 2-[[2-(hydroxymethyl)-4-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 90682656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).