[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate

C26H41NO4S — CID 25061641

IUPAC[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCNC2)[C@]2(C)CCCC3(CCC(=O)C32)[C@@H](C)C1O
InChIInChI=1S/C26H41NO4S/c1-5-24(3)14-20(31-21(29)16-32-18-8-6-13-27-15-18)25(4)10-7-11-26(17(2)23(24)30)12-9-19(28)22(25)26/h5,17-18,20,22-23,27,30H,1,6-16H2,2-4H3/t17-,18?,20+,22?,23?,24+,25-,26?/m0/s1
InChIKeyPUXMLCUNTONQTA-MIOPYIAWSA-N
MW463.68 g/mol
LogP4.13
Rot. Bonds5

About [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate

[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate (PubChem CID 25061641) has the molecular formula C26H41NO4S and a molecular weight of 463.68 g/mol. Its IUPAC name is [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate.

Molecular Properties

Compound Name[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate
PubChem CID25061641
Molecular FormulaC26H41NO4S
Molecular Weight463.68 g/mol
Exact Mass463.28
IUPAC Name[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCNC2)[C@]2(C)CCCC3(CCC(=O)C32)[C@@H](C)C1O
InChIInChI=1S/C26H41NO4S/c1-5-24(3)14-20(31-21(29)16-32-18-8-6-13-27-15-18)25(4)10-7-11-26(17(2)23(24)30)12-9-19(28)22(25)26/h5,17-18,20,22-23,27,30H,1,6-16H2,2-4H3/t17-,18?,20+,22?,23?,24+,25-,26?/m0/s1
InChIKeyPUXMLCUNTONQTA-MIOPYIAWSA-N
XLogP4.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate with MolForge

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Related Compounds

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(3aR,4R,5R,7S,8S,9R,9aS,12R)-8-hydroxy-4,7,9,12-tetramethyl-3-oxo-7-vinyldecahydro-4,9a-propanocyclopenta[8]annulen-5-yl 2-(((1R,2R,4R)-4-amino-2-hydroxycyclohexyl)thio)acetate
CID 25185057
[(1S,2R,3S,4S,6R,7R,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
CID 443604
BC-3781
CID 52918381
Valnemulin Hydrochloride
CID 60195218
(3as,4r,5s,6s,8r,9r,9ar,10r)-5-Hydroxy-4,6,9,10-Tetramethyl-1-Oxo-6-Vinyldecahydro-3a,9-Propanocyclopenta[8]annulen-8-Yl (Piperidin-4-Ylthio)acetate
CID 16058645
Altabax (TN)
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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate?
The IUPAC name of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate (CID 25061641) is [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate.
What is the SMILES notation for [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate?
The canonical SMILES for [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCCNC2)[C@]2(C)CCCC3(CCC(=O)C32)[C@@H](C)C1O.
What is the InChIKey of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate?
The InChIKey is PUXMLCUNTONQTA-MIOPYIAWSA-N. The full InChI is InChI=1S/C26H41NO4S/c1-5-24(3)14-20(31-21(29)16-32-18-8-6-13-27-15-18)25(4)10-7-11-26(17(2)23(24)30)12-9-19(28)22(25)26/h5,17-18,20,22-23,27,30H,1,6-16H2,2-4H3/t17-,18?,20+,22?,23?,24+,25-,26?/m0/s1.
What are the key properties of [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate?
[(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate has a molecular weight of 463.68 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,6R,7R)-4-ethenyl-3-hydroxy-2,4,7-trimethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-piperidin-3-ylsulfanylacetate is sourced from PubChem (CID 25061641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).