(1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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

C44H67N5O4 — CID 91497419

About (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 91497419) has the molecular formula C44H67N5O4 and a molecular weight of 730.05 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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: 91497419
• Molecular Formula: C44H67N5O4
• Molecular Weight: 730.05 g/mol
• Exact Mass: 729.52
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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: CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23)C(C)C
• InChI: InChI=1S/C44H67N5O4/c1-27(2)29(5)40(7)18-19-41(8)31-12-13-34-39(6)22-33(49-37(47-26-48-49)30-15-20-46-21-16-30)36(53-24-43(10,45-11)28(3)4)44(34,25-52-23-39)32(31)14-17-42(41,9)35(40)38(50)51/h14-16,20-21,26-29,31,33-36,45H,12-13,17-19,22-25H2,1-11H3,(H,50,51)/t29-,31+,33-,34-,35-,36+,39-,40-,41-,42+,43+,44+/m1/s1
• InChIKey: FPMJTMSJYGEAIZ-SBHKJHFOSA-N
• XLogP: 8.49
• TPSA: 111.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.05
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 91497419) is (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 CN[C@@](C)(CO[C@H]1[C@H](n2ncnc2-c2ccncc2)C[C@]2(C)COC[C@@]13C1=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]4(C)[C@H]1CC[C@H]23)C(C)C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 FPMJTMSJYGEAIZ-SBHKJHFOSA-N. The full InChI is InChI=1S/C44H67N5O4/c1-27(2)29(5)40(7)18-19-41(8)31-12-13-34-39(6)22-33(49-37(47-26-48-49)30-15-20-46-21-16-30)36(53-24-43(10,45-11)28(3)4)44(34,25-52-23-39)32(31)14-17-42(41,9)35(40)38(50)51/h14-16,20-21,26-29,31,33-36,45H,12-13,17-19,22-25H2,1-11H3,(H,50,51)/t29-,31+,33-,34-,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)-2,3-dimethyl-2-(methylamino)butoxy]-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,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 730.05 g/mol, XLogP of 8.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,19R,20R)-19-[(2R)-2,3-dimethyl-2-(methylamino)butoxy]-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 91497419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).