[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate

C33H49N3O5S2 — CID 71470502

IUPAC[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN3CCCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H49N3O5S2/c1-6-31(4)16-25(32(5)21(2)10-12-33(22(3)29(31)40)13-11-24(37)28(32)33)41-27(39)20-42-18-23-19-43-30(34-23)35-26(38)17-36-14-8-7-9-15-36/h6,19,21-22,25,28-29,40H,1,7-18,20H2,2-5H3,(H,34,35,38)/t21-,22+,25-,28-,29+,31-,32+,33+/m1/s1
InChIKeyRPMGDNPXUCXFBB-BKSAMHMLSA-N
MW631.91 g/mol
LogP5.71
Rot. Bonds9

About [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate

[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate (PubChem CID 71470502) has the molecular formula C33H49N3O5S2 and a molecular weight of 631.91 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate
PubChem CID71470502
Molecular FormulaC33H49N3O5S2
Molecular Weight631.91 g/mol
Exact Mass631.31
IUPAC Name[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN3CCCCC3)n2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C33H49N3O5S2/c1-6-31(4)16-25(32(5)21(2)10-12-33(22(3)29(31)40)13-11-24(37)28(32)33)41-27(39)20-42-18-23-19-43-30(34-23)35-26(38)17-36-14-8-7-9-15-36/h6,19,21-22,25,28-29,40H,1,7-18,20H2,2-5H3,(H,34,35,38)/t21-,22+,25-,28-,29+,31-,32+,33+/m1/s1
InChIKeyRPMGDNPXUCXFBB-BKSAMHMLSA-N
XLogP5.71
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.91
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate (CID 71470502) is [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate is C=C[C@]1(C)C[C@@H](OC(=O)CSCc2csc(NC(=O)CN3CCCCC3)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,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
The InChIKey is RPMGDNPXUCXFBB-BKSAMHMLSA-N. The full InChI is InChI=1S/C33H49N3O5S2/c1-6-31(4)16-25(32(5)21(2)10-12-33(22(3)29(31)40)13-11-24(37)28(32)33)41-27(39)20-42-18-23-19-43-30(34-23)35-26(38)17-36-14-8-7-9-15-36/h6,19,21-22,25,28-29,40H,1,7-18,20H2,2-5H3,(H,34,35,38)/t21-,22+,25-,28-,29+,31-,32+,33+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate?
[(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate has a molecular weight of 631.91 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8S,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]acetate is sourced from PubChem (CID 71470502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).