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

C42H64N6O4 — CID 91431286

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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 91431286) has the molecular formula C42H64N6O4 and a molecular weight of 717.01 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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: 91431286
• Molecular Formula: C42H64N6O4
• Molecular Weight: 717.01 g/mol
• Exact Mass: 716.50
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n1ncnc1-c1ccncn1)C5
• InChI: InChI=1S/C42H64N6O4/c1-25(2)27(5)38(7)16-17-39(8)28-11-12-32-37(6)19-31(48-35(46-24-47-48)30-14-18-44-23-45-30)34(52-21-41(10,43)26(3)4)42(32,22-51-20-37)29(28)13-15-40(39,9)33(38)36(49)50/h13-14,18,23-28,31-34H,11-12,15-17,19-22,43H2,1-10H3,(H,49,50)/t27-,28+,31-,32-,33-,34+,37-,38-,39-,40+,41+,42+/m1/s1
• InChIKey: QIOJCQYIFARLTK-GMTJFWNQSA-N
• XLogP: 7.62
• TPSA: 138.27 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	717.01
LogP ≤ 5	7.62
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]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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 91431286) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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(C)COC[C@@]4(C3=CC[C@@]2(C)[C@@H]1C(=O)O)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n1ncnc1-c1ccncn1)C5.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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 QIOJCQYIFARLTK-GMTJFWNQSA-N. The full InChI is InChI=1S/C42H64N6O4/c1-25(2)27(5)38(7)16-17-39(8)28-11-12-32-37(6)19-31(48-35(46-24-47-48)30-14-18-44-23-45-30)34(52-21-41(10,43)26(3)4)42(32,22-51-20-37)29(28)13-15-40(39,9)33(38)36(49)50/h13-14,18,23-28,31-34H,11-12,15-17,19-22,43H2,1-10H3,(H,49,50)/t27-,28+,31-,32-,33-,34+,37-,38-,39-,40+,41+,42+/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]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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,15S,19R,20R)-19-[(2R)-2-amino-2,3-dimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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 717.01 g/mol, XLogP of 7.62, 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]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyrimidin-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 91431286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).