(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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

C38H59BrN4O5 — CID 140549822

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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 140549822) has the molecular formula C38H59BrN4O5 and a molecular weight of 731.82 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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: 140549822
• Molecular Formula: C38H59BrN4O5
• Molecular Weight: 731.82 g/mol
• Exact Mass: 730.37
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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: CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4Br)[C@@H]5OCC4(N)CCOCC4)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C38H59BrN4O5/c1-23(2)24(3)33(4)12-13-35(6)25-8-9-28-34(5)19-47-21-38(28,26(25)10-11-36(35,7)29(33)31(44)45)18-27(43-32(39)41-22-42-43)30(34)48-20-37(40)14-16-46-17-15-37/h10,22-25,27-30H,8-9,11-21,40H2,1-7H3,(H,44,45)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,38+/m1/s1
• InChIKey: FTOLGIKEVSSCAX-CHQFRZCASA-N
• XLogP: 7.06
• TPSA: 121.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	7.06
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-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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 140549822) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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 CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C5(C)COC[C@@]4(C[C@@H](n4ncnc4Br)[C@@H]5OCC4(N)CCOCC4)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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 FTOLGIKEVSSCAX-CHQFRZCASA-N. The full InChI is InChI=1S/C38H59BrN4O5/c1-23(2)24(3)33(4)12-13-35(6)25-8-9-28-34(5)19-47-21-38(28,26(25)10-11-36(35,7)29(33)31(44)45)18-27(43-32(39)41-22-42-43)30(34)48-20-37(40)14-16-46-17-15-37/h10,22-25,27-30H,8-9,11-21,40H2,1-7H3,(H,44,45)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,38+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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,20R,21R)-21-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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 731.82 g/mol, XLogP of 7.06, 7 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-[(4-aminooxan-4-yl)methoxy]-20-(5-bromo-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 140549822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).