(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C41H65N5O6 — CID 46181532

About (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 46181532) has the molecular formula C41H65N5O6 and a molecular weight of 724.00 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 46181532
• Molecular Formula: C41H65N5O6
• Molecular Weight: 724.00 g/mol
• Exact Mass: 723.49
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC(=O)[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C41H65N5O6/c1-23(2)25(5)36(6)15-16-38(8)26-13-14-29-37(7)19-51-21-41(29,27(26)17-30(47)40(38,10)31(36)35(49)50)18-28(32(37)52-20-39(9,42)24(3)4)46-33(43-22-44-46)34(48)45(11)12/h17,22-26,28-29,31-32H,13-16,18-21,42H2,1-12H3,(H,49,50)/t25-,26+,28-,29+,31-,32+,36-,37+,38-,39+,40+,41?/m1/s1
• InChIKey: RVESKXKCVPDDEH-UCMFSIPOSA-N
• XLogP: 6.05
• TPSA: 149.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 46181532) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

What is the SMILES notation for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The canonical SMILES for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4C5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC(=O)[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is RVESKXKCVPDDEH-UCMFSIPOSA-N. The full InChI is InChI=1S/C41H65N5O6/c1-23(2)25(5)36(6)15-16-38(8)26-13-14-29-37(7)19-51-21-41(29,27(26)17-30(47)40(38,10)31(36)35(49)50)18-28(32(37)52-20-39(9,42)24(3)4)46-33(43-22-44-46)34(48)45(11)12/h17,22-26,28-29,31-32H,13-16,18-21,42H2,1-12H3,(H,49,50)/t25-,26+,28-,29+,31-,32+,36-,37+,38-,39+,40+,41?/m1/s1.

What are the key properties of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 724.00 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(dimethylcarbamoyl)-1,2,4-triazol-1-yl]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 46181532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).