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

C43H65N5O4 — CID 67736056

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 67736056) has the molecular formula C43H65N5O4 and a molecular weight of 716.02 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 67736056
• Molecular Formula: C43H65N5O4
• Molecular Weight: 716.02 g/mol
• Exact Mass: 715.50
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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]4[C@@]5(COC[C@]4(C)[C@@H](OCC(C)(C)N(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C43H65N5O4/c1-27(2)28(3)39(6)18-19-41(8)30-12-13-33-40(7)24-51-25-43(33,31(30)14-17-42(41,9)34(39)37(49)50)22-32(35(40)52-23-38(4,5)47(10)11)48-36(45-26-46-48)29-15-20-44-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25H2,1-11H3,(H,49,50)/t28-,30+,32-,33+,34-,35+,39-,40+,41-,42+,43+/m1/s1
• InChIKey: SHFHGZVGSVKOJV-QZWGTPGXSA-N
• XLogP: 8.20
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.02
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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,15R,20R,21R)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 67736056) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-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]4[C@@]5(COC[C@]4(C)[C@@H](OCC(C)(C)N(C)C)[C@H](n4ncnc4-c4ccncc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

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

The InChIKey is SHFHGZVGSVKOJV-QZWGTPGXSA-N. The full InChI is InChI=1S/C43H65N5O4/c1-27(2)28(3)39(6)18-19-41(8)30-12-13-33-40(7)24-51-25-43(33,31(30)14-17-42(41,9)34(39)37(49)50)22-32(35(40)52-23-38(4,5)47(10)11)48-36(45-26-46-48)29-15-20-44-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25H2,1-11H3,(H,49,50)/t28-,30+,32-,33+,34-,35+,39-,40+,41-,42+,43+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 716.02 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 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)-21-[2-(dimethylamino)-2-methylpropoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 67736056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).