[(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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate

C27H37NO5S — CID 90682507

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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(O)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H37NO5S/c1-6-25(4)12-21(33-22(31)15-34-19-11-18(29)13-28-14-19)26(5)16(2)7-9-27(17(3)24(25)32)10-8-20(30)23(26)27/h6,11,13-14,16-17,21,23-24,29,32H,1,7-10,12,15H2,2-5H3/t16-,17+,21-,23+,24+,25-,26+,27+/m1/s1
InChIKeyMENGAYVUMXAGJD-PLQLVBBOSA-N
MW487.66 g/mol
LogP4.79
Rot. Bonds5

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-[(5-hydroxy-3-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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate (PubChem CID 90682507) has the molecular formula C27H37NO5S and a molecular weight of 487.66 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-[(5-hydroxy-3-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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate
PubChem CID90682507
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(O)c2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C27H37NO5S/c1-6-25(4)12-21(33-22(31)15-34-19-11-18(29)13-28-14-19)26(5)16(2)7-9-27(17(3)24(25)32)10-8-20(30)23(26)27/h6,11,13-14,16-17,21,23-24,29,32H,1,7-10,12,15H2,2-5H3/t16-,17+,21-,23+,24+,25-,26+,27+/m1/s1
InChIKeyMENGAYVUMXAGJD-PLQLVBBOSA-N
XLogP4.79
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.66
LogP ≤ 54.79
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-[(5-hydroxy-3-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-[(5-hydroxy-3-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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate (CID 90682507) 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-[(5-hydroxy-3-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-[(5-hydroxy-3-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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSc2cncc(O)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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate?
The InChIKey is MENGAYVUMXAGJD-PLQLVBBOSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-6-25(4)12-21(33-22(31)15-34-19-11-18(29)13-28-14-19)26(5)16(2)7-9-27(17(3)24(25)32)10-8-20(30)23(26)27/h6,11,13-14,16-17,21,23-24,29,32H,1,7-10,12,15H2,2-5H3/t16-,17+,21-,23+,24+,25-,26+,27+/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-[(5-hydroxy-3-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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate has a molecular weight of 487.66 g/mol, XLogP of 4.79, 5 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-[(5-hydroxy-3-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 90682507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).