[(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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate

C31H51NO6S — CID 73347272

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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)OCC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H51NO6S/c1-10-29(8)15-23(38-24(34)17-39-28(6,7)18-32-27(36)37-16-19(2)3)30(9)20(4)11-13-31(21(5)26(29)35)14-12-22(33)25(30)31/h10,19-21,23,25-26,35H,1,11-18H2,2-9H3,(H,32,36)/t20-,21+,23-,25+,26+,29-,30+,31+/m1/s1
InChIKeyXCVIJBRVZLAJRC-XNMWOHQUSA-N
MW565.82 g/mol
LogP5.79
Rot. Bonds9

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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate (PubChem CID 73347272) has the molecular formula C31H51NO6S and a molecular weight of 565.82 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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate
PubChem CID73347272
Molecular FormulaC31H51NO6S
Molecular Weight565.82 g/mol
Exact Mass565.34
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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate
SMILESC=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)OCC(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChIInChI=1S/C31H51NO6S/c1-10-29(8)15-23(38-24(34)17-39-28(6,7)18-32-27(36)37-16-19(2)3)30(9)20(4)11-13-31(21(5)26(29)35)14-12-22(33)25(30)31/h10,19-21,23,25-26,35H,1,11-18H2,2-9H3,(H,32,36)/t20-,21+,23-,25+,26+,29-,30+,31+/m1/s1
InChIKeyXCVIJBRVZLAJRC-XNMWOHQUSA-N
XLogP5.79
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 55.79
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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate (CID 73347272) 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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate is C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)OCC(C)C)[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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate?
The InChIKey is XCVIJBRVZLAJRC-XNMWOHQUSA-N. The full InChI is InChI=1S/C31H51NO6S/c1-10-29(8)15-23(38-24(34)17-39-28(6,7)18-32-27(36)37-16-19(2)3)30(9)20(4)11-13-31(21(5)26(29)35)14-12-22(33)25(30)31/h10,19-21,23,25-26,35H,1,11-18H2,2-9H3,(H,32,36)/t20-,21+,23-,25+,26+,29-,30+,31+/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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate has a molecular weight of 565.82 g/mol, XLogP of 5.79, 9 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-[2-methyl-1-(2-methylpropoxycarbonylamino)propan-2-yl]sulfanylacetate is sourced from PubChem (CID 73347272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).