[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate

C29H37F3N2O11S — CID 59854483

IUPAC[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate
SMILESCOC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(OS(=O)(=O)C(F)(F)F)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChIInChI=1S/C29H37F3N2O11S/c1-14-10-18-24(37)19(13-20(35)26(18)45-46(40,41)29(30,31)32)34-27(38)15(2)8-7-9-21(42-5)25(44-28(33)39)17(4)12-16(3)23(36)22(11-14)43-6/h7-9,12-14,16,21-23,25,36H,10-11H2,1-6H3,(H2,33,39)(H,34,38)/b9-7-,15-8+,17-12+
InChIKeyLHSQUQBBOAXCLH-AFGHJBDBSA-N
MW678.68 g/mol
LogP2.63
Rot. Bonds5

About [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate

[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate (PubChem CID 59854483) has the molecular formula C29H37F3N2O11S and a molecular weight of 678.68 g/mol. Its IUPAC name is [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate
PubChem CID59854483
Molecular FormulaC29H37F3N2O11S
Molecular Weight678.68 g/mol
Exact Mass678.21
IUPAC Name[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate
SMILESCOC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(OS(=O)(=O)C(F)(F)F)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChIInChI=1S/C29H37F3N2O11S/c1-14-10-18-24(37)19(13-20(35)26(18)45-46(40,41)29(30,31)32)34-27(38)15(2)8-7-9-21(42-5)25(44-28(33)39)17(4)12-16(3)23(36)22(11-14)43-6/h7-9,12-14,16,21-23,25,36H,10-11H2,1-6H3,(H2,33,39)(H,34,38)/b9-7-,15-8+,17-12+
InChIKeyLHSQUQBBOAXCLH-AFGHJBDBSA-N
XLogP2.63
TPSA197.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate?
The IUPAC name of [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate (CID 59854483) is [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(OS(=O)(=O)C(F)(F)F)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate?
The InChIKey is LHSQUQBBOAXCLH-AFGHJBDBSA-N. The full InChI is InChI=1S/C29H37F3N2O11S/c1-14-10-18-24(37)19(13-20(35)26(18)45-46(40,41)29(30,31)32)34-27(38)15(2)8-7-9-21(42-5)25(44-28(33)39)17(4)12-16(3)23(36)22(11-14)43-6/h7-9,12-14,16,21-23,25,36H,10-11H2,1-6H3,(H2,33,39)(H,34,38)/b9-7-,15-8+,17-12+.
What are the key properties of [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate?
[(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate has a molecular weight of 678.68 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,10E)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59854483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).