[(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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate

C32H52N2O5S — CID 11984545

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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)[C@H](N)C(C)C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3/t20-,21+,22+,24-,26-,27+,28+,30-,31+,32+/m1/s1
InChIKeyAFYOQRIZFPJUAR-KOBPMBMUSA-N
MW576.84 g/mol
LogP4.60
Rot. Bonds7

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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate

[(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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate (PubChem CID 11984545) has the molecular formula C32H52N2O5S and a molecular weight of 576.84 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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate.

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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate
PubChem CID11984545
Molecular FormulaC32H52N2O5S
Molecular Weight576.84 g/mol
Exact Mass576.36
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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)[C@H](N)C(C)C)C2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3/t20-,21+,22+,24-,26-,27+,28+,30-,31+,32+/m1/s1
InChIKeyAFYOQRIZFPJUAR-KOBPMBMUSA-N
XLogP4.60
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.84
LogP ≤ 54.60
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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate 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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate?
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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate (CID 11984545) 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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate.
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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate?
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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CS[C@H]2CCCN(C(=O)[C@H](N)C(C)C)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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate?
The InChIKey is AFYOQRIZFPJUAR-KOBPMBMUSA-N. The full InChI is InChI=1S/C32H52N2O5S/c1-8-30(6)16-24(31(7)20(4)11-13-32(21(5)28(30)37)14-12-23(35)27(31)32)39-25(36)18-40-22-10-9-15-34(17-22)29(38)26(33)19(2)3/h8,19-22,24,26-28,37H,1,9-18,33H2,2-7H3/t20-,21+,22+,24-,26-,27+,28+,30-,31+,32+/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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate?
[(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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate has a molecular weight of 576.84 g/mol, XLogP of 4.60, 7 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-[(3S)-1-[(2R)-2-amino-3-methylbutanoyl]piperidin-3-yl]sulfanylacetate is sourced from PubChem (CID 11984545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).