[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate

C34H54N2O6S — CID 46181545

IUPAC[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H](NC(=O)[C@H]3CCCCN3)CC[C@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C34H54N2O6S/c1-6-32(4)18-27(33(5)20(2)12-14-34(21(3)30(32)40)15-13-25(38)29(33)34)42-28(39)19-43-26-17-22(10-11-24(26)37)36-31(41)23-9-7-8-16-35-23/h6,20-24,26-27,29-30,35,37,40H,1,7-19H2,2-5H3,(H,36,41)/t20?,21-,22+,23+,24+,26-,27+,29-,30-,32+,33-,34?/m0/s1
InChIKeyAXXWQFCXFOKQHM-FHDGHNKHSA-N
MW618.88 g/mol
LogP4.17
Rot. Bonds7

About [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate

[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate (PubChem CID 46181545) has the molecular formula C34H54N2O6S and a molecular weight of 618.88 g/mol. Its IUPAC name is [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate.

Molecular Properties

Compound Name[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate
PubChem CID46181545
Molecular FormulaC34H54N2O6S
Molecular Weight618.88 g/mol
Exact Mass618.37
IUPAC Name[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H](NC(=O)[C@H]3CCCCN3)CC[C@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C34H54N2O6S/c1-6-32(4)18-27(33(5)20(2)12-14-34(21(3)30(32)40)15-13-25(38)29(33)34)42-28(39)19-43-26-17-22(10-11-24(26)37)36-31(41)23-9-7-8-16-35-23/h6,20-24,26-27,29-30,35,37,40H,1,7-19H2,2-5H3,(H,36,41)/t20?,21-,22+,23+,24+,26-,27+,29-,30-,32+,33-,34?/m0/s1
InChIKeyAXXWQFCXFOKQHM-FHDGHNKHSA-N
XLogP4.17
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.88
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate?
The IUPAC name of [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate (CID 46181545) is [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate.
What is the SMILES notation for [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate?
The canonical SMILES for [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2C[C@H](NC(=O)[C@H]3CCCCN3)CC[C@H]2O)[C@]2(C)C(C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.
What is the InChIKey of [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate?
The InChIKey is AXXWQFCXFOKQHM-FHDGHNKHSA-N. The full InChI is InChI=1S/C34H54N2O6S/c1-6-32(4)18-27(33(5)20(2)12-14-34(21(3)30(32)40)15-13-25(38)29(33)34)42-28(39)19-43-26-17-22(10-11-24(26)37)36-31(41)23-9-7-8-16-35-23/h6,20-24,26-27,29-30,35,37,40H,1,7-19H2,2-5H3,(H,36,41)/t20?,21-,22+,23+,24+,26-,27+,29-,30-,32+,33-,34?/m0/s1.
What are the key properties of [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate?
[(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate has a molecular weight of 618.88 g/mol, XLogP of 4.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-[(1S,2R,5R)-2-hydroxy-5-[[(2R)-piperidine-2-carbonyl]amino]cyclohexyl]sulfanylacetate is sourced from PubChem (CID 46181545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).