(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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

C44H67N5O5 — CID 90838302

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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 90838302) has the molecular formula C44H67N5O5 and a molecular weight of 746.05 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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: 90838302
• Molecular Formula: C44H67N5O5
• Molecular Weight: 746.05 g/mol
• Exact Mass: 745.51
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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: COc1cc(-c2ncnn2[C@@H]2C[C@]3(C)COC[C@@]4(C5=CC[C@@]6(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]6(C)[C@H]5CC[C@H]34)[C@H]2OC[C@](C)(N)C(C)C)ccn1
• InChI: InChI=1S/C44H67N5O5/c1-26(2)28(5)40(7)17-18-41(8)30-12-13-33-39(6)21-32(49-37(47-25-48-49)29-15-19-46-34(20-29)52-11)36(54-23-43(10,45)27(3)4)44(33,24-53-22-39)31(30)14-16-42(41,9)35(40)38(50)51/h14-15,19-20,25-28,30,32-33,35-36H,12-13,16-18,21-24,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33-,35-,36+,39-,40-,41-,42+,43+,44+/m1/s1
• InChIKey: YLSHCCWGYKJDBR-AEGOHNQGSA-N
• XLogP: 8.24
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.05
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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 90838302) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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 COc1cc(-c2ncnn2[C@@H]2C[C@]3(C)COC[C@@]4(C5=CC[C@@]6(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]6(C)[C@H]5CC[C@H]34)[C@H]2OC[C@](C)(N)C(C)C)ccn1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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 YLSHCCWGYKJDBR-AEGOHNQGSA-N. The full InChI is InChI=1S/C44H67N5O5/c1-26(2)28(5)40(7)17-18-41(8)30-12-13-33-39(6)21-32(49-37(47-25-48-49)29-15-19-46-34(20-29)52-11)36(54-23-43(10,45)27(3)4)44(33,24-53-22-39)31(30)14-16-42(41,9)35(40)38(50)51/h14-15,19-20,25-28,30,32-33,35-36H,12-13,16-18,21-24,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33-,35-,36+,39-,40-,41-,42+,43+,44+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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 746.05 g/mol, XLogP of 8.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-[5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-1-yl]-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 90838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).