(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-methoxycarbonyl-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

C40H64N4O6 — CID 90967957

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-methoxycarbonyl-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-(3-methoxycarbonyl-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 90967957) has the molecular formula C40H64N4O6 and a molecular weight of 696.97 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-methoxycarbonyl-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-(3-methoxycarbonyl-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: 90967957
• Molecular Formula: C40H64N4O6
• Molecular Weight: 696.97 g/mol
• Exact Mass: 696.48
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-methoxycarbonyl-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: COC(=O)c1ncn([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)n1
• InChI: InChI=1S/C40H64N4O6/c1-23(2)25(5)36(7)16-17-37(8)26-12-13-29-35(6)18-28(44-22-42-32(43-44)34(47)48-11)31(50-20-39(10,41)24(3)4)40(29,21-49-19-35)27(26)14-15-38(37,9)30(36)33(45)46/h14,22-26,28-31H,12-13,15-21,41H2,1-11H3,(H,45,46)/t25-,26+,28-,29-,30-,31+,35-,36-,37-,38+,39+,40+/m1/s1
• InChIKey: HSVOYACPLQXVPM-SXIGOQCNSA-N
• XLogP: 6.95
• TPSA: 138.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.97
LogP ≤ 5	6.95
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-(3-methoxycarbonyl-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-(3-methoxycarbonyl-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 90967957) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-methoxycarbonyl-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-(3-methoxycarbonyl-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-(3-methoxycarbonyl-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 COC(=O)c1ncn([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)n1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-methoxycarbonyl-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 HSVOYACPLQXVPM-SXIGOQCNSA-N. The full InChI is InChI=1S/C40H64N4O6/c1-23(2)25(5)36(7)16-17-37(8)26-12-13-29-35(6)18-28(44-22-42-32(43-44)34(47)48-11)31(50-20-39(10,41)24(3)4)40(29,21-49-19-35)27(26)14-15-38(37,9)30(36)33(45)46/h14,22-26,28-31H,12-13,15-21,41H2,1-11H3,(H,45,46)/t25-,26+,28-,29-,30-,31+,35-,36-,37-,38+,39+,40+/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-(3-methoxycarbonyl-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-(3-methoxycarbonyl-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 696.97 g/mol, XLogP of 6.95, 9 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-(3-methoxycarbonyl-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 90967957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).