(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C45H65F3N2O9S — CID 44537441

About (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 44537441) has the molecular formula C45H65F3N2O9S and a molecular weight of 867.08 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 44537441
• Molecular Formula: C45H65F3N2O9S
• Molecular Weight: 867.08 g/mol
• Exact Mass: 866.44
• IUPAC Name: (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)O[C@@H]1C[C@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)C(N)CCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C45H65F3N2O9S/c1-26(2)27(3)40(5)19-20-42(7)31-15-16-35-41(6)24-57-25-44(35,32(31)17-18-43(42,8)36(40)38(52)53)23-34(58-28(4)51)37(41)59-39(54)33(49)14-9-10-21-50-60(55,56)30-13-11-12-29(22-30)45(46,47)48/h11-13,17,22,26-27,31,33-37,50H,9-10,14-16,18-21,23-25,49H2,1-8H3,(H,52,53)/t27-,31+,33?,34-,35+,36-,37+,40-,41-,42-,43+,44-/m1/s1
• InChIKey: MALUKONPSCLMOH-UOZVNXBJSA-N
• XLogP: 7.91
• TPSA: 171.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.08
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 44537441) is (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

What is the SMILES notation for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The canonical SMILES for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1C[C@]23COC[C@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OC(=O)C(N)CCCCNS(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is MALUKONPSCLMOH-UOZVNXBJSA-N. The full InChI is InChI=1S/C45H65F3N2O9S/c1-26(2)27(3)40(5)19-20-42(7)31-15-16-35-41(6)24-57-25-44(35,32(31)17-18-43(42,8)36(40)38(52)53)23-34(58-28(4)51)37(41)59-39(54)33(49)14-9-10-21-50-60(55,56)30-13-11-12-29(22-30)45(46,47)48/h11-13,17,22,26-27,31,33-37,50H,9-10,14-16,18-21,23-25,49H2,1-8H3,(H,52,53)/t27-,31+,33?,34-,35+,36-,37+,40-,41-,42-,43+,44-/m1/s1.

What are the key properties of (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 867.08 g/mol, XLogP of 7.91, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7R,10R,11R,14R,15S,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3-(trifluoromethyl)phenyl]sulfonylamino]hexanoyl]oxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 44537441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).