(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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

C47H64F6N2O8 — CID 25258028

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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

(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 25258028) has the molecular formula C47H64F6N2O8 and a molecular weight of 899.02 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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: (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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: 25258028
• Molecular Formula: C47H64F6N2O8
• Molecular Weight: 899.02 g/mol
• Exact Mass: 898.46
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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)CCCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C47H64F6N2O8/c1-25(2)26(3)41(5)16-17-43(7)31-12-13-35-42(6)23-61-24-45(35,32(31)14-15-44(43,8)36(41)39(58)59)22-34(62-27(4)56)37(42)63-40(60)33(54)11-9-10-18-55-38(57)28-19-29(46(48,49)50)21-30(20-28)47(51,52)53/h14,19-21,25-26,31,33-37H,9-13,15-18,22-24,54H2,1-8H3,(H,55,57)(H,58,59)/t26-,31+,33?,34-,35+,36-,37+,41-,42+,43-,44+,45+/m1/s1
• InChIKey: KFMGYROJFZKVGV-JQEYZWFSSA-N
• XLogP: 9.38
• TPSA: 154.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.02
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 25258028) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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)CCCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 KFMGYROJFZKVGV-JQEYZWFSSA-N. The full InChI is InChI=1S/C47H64F6N2O8/c1-25(2)26(3)41(5)16-17-43(7)31-12-13-35-42(6)23-61-24-45(35,32(31)14-15-44(43,8)36(41)39(58)59)22-34(62-27(4)56)37(42)63-40(60)33(54)11-9-10-18-55-38(57)28-19-29(46(48,49)50)21-30(20-28)47(51,52)53/h14,19-21,25-26,31,33-37H,9-13,15-18,22-24,54H2,1-8H3,(H,55,57)(H,58,59)/t26-,31+,33?,34-,35+,36-,37+,41-,42+,43-,44+,45+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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?

(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 899.02 g/mol, XLogP of 9.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[[3,5-bis(trifluoromethyl)benzoyl]amino]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 25258028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).