(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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

C44H65N5O4 — CID 140549893

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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 140549893) has the molecular formula C44H65N5O4 and a molecular weight of 728.03 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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: 140549893
• Molecular Formula: C44H65N5O4
• Molecular Weight: 728.03 g/mol
• Exact Mass: 727.50
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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: CCNC1(CO[C@H]2[C@H](n3ncnc3-c3ccncc3)C[C@@]34COCC2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCC1
• InChI: InChI=1S/C44H65N5O4/c1-9-47-43(16-10-17-43)25-53-36-33(49-37(46-27-48-49)30-14-21-45-22-15-30)23-44-26-52-24-40(36,6)34(44)12-11-31-32(44)13-18-42(8)35(38(50)51)39(5,29(4)28(2)3)19-20-41(31,42)7/h13-15,21-22,27-29,31,33-36,47H,9-12,16-20,23-26H2,1-8H3,(H,50,51)/t29-,31+,33-,34+,35-,36+,39-,40?,41-,42+,44+/m1/s1
• InChIKey: GWUJSTJVANCDTC-FBFDATCPSA-N
• XLogP: 8.39
• 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	728.03
LogP ≤ 5	8.39
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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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 140549893) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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 CCNC1(CO[C@H]2[C@H](n3ncnc3-c3ccncc3)C[C@@]34COCC2(C)[C@@H]3CC[C@H]2C4=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)CCC1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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 GWUJSTJVANCDTC-FBFDATCPSA-N. The full InChI is InChI=1S/C44H65N5O4/c1-9-47-43(16-10-17-43)25-53-36-33(49-37(46-27-48-49)30-14-21-45-22-15-30)23-44-26-52-24-40(36,6)34(44)12-11-31-32(44)13-18-42(8)35(38(50)51)39(5,29(4)28(2)3)19-20-41(31,42)7/h13-15,21-22,27-29,31,33-36,47H,9-12,16-20,23-26H2,1-8H3,(H,50,51)/t29-,31+,33-,34+,35-,36+,39-,40?,41-,42+,44+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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 728.03 g/mol, XLogP of 8.39, 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,20R,21R)-21-[[1-(ethylamino)cyclobutyl]methoxy]-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 140549893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).