[(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

C43H60N2O10S — CID 118266203

About [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate

[(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (PubChem CID 118266203) has the molecular formula C43H60N2O10S and a molecular weight of 797.02 g/mol. Its IUPAC name is [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

Molecular Properties

• Compound Name: [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
• PubChem CID: 118266203
• Molecular Formula: C43H60N2O10S
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.40
• IUPAC Name: [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate
• SMILES: CO[C@@H]1CC[C@]23CC[C@@H](C)[C@](C)([C@H]12)[C@H](OC(=O)COS(=O)(=O)c1ccc(C)cc1)C[C@](C)(CCNC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)[C@@H]3C
• InChI: InChI=1S/C43H60N2O10S/c1-27-10-16-32(17-11-27)56(50,51)53-26-35(46)54-34-24-41(7,37(47)29(3)43-20-18-28(2)42(34,8)36(43)33(52-9)19-21-43)22-23-44-38(48)31-14-12-30(13-15-31)25-45-39(49)55-40(4,5)6/h10-17,28-29,33-34,36H,18-26H2,1-9H3,(H,44,48)(H,45,49)/t28-,29+,33-,34-,36+,41+,42+,43+/m1/s1
• InChIKey: RXOCZTNGRSBIGW-PQLPIYBXSA-N
• XLogP: 6.92
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

The IUPAC name of [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate (CID 118266203) is [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate.

What is the SMILES notation for [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

The canonical SMILES for [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is CO[C@@H]1CC[C@]23CC[C@@H](C)[C@](C)([C@H]12)[C@H](OC(=O)COS(=O)(=O)c1ccc(C)cc1)C[C@](C)(CCNC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)[C@@H]3C.

What is the InChIKey of [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

The InChIKey is RXOCZTNGRSBIGW-PQLPIYBXSA-N. The full InChI is InChI=1S/C43H60N2O10S/c1-27-10-16-32(17-11-27)56(50,51)53-26-35(46)54-34-24-41(7,37(47)29(3)43-20-18-28(2)42(34,8)36(43)33(52-9)19-21-43)22-23-44-38(48)31-14-12-30(13-15-31)25-45-39(49)55-40(4,5)6/h10-17,28-29,33-34,36H,18-26H2,1-9H3,(H,44,48)(H,45,49)/t28-,29+,33-,34-,36+,41+,42+,43+/m1/s1.

What are the key properties of [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate?

[(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate has a molecular weight of 797.02 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,6R,7R,8R,9R,14R)-9-methoxy-2,4,7,14-tetramethyl-4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]ethyl]-3-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-(4-methylphenyl)sulfonyloxyacetate is sourced from PubChem (CID 118266203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).