(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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

C39H63BrN4O4 — CID 46181930

About (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 46181930) has the molecular formula C39H63BrN4O4 and a molecular weight of 731.86 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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: 46181930
• Molecular Formula: C39H63BrN4O4
• Molecular Weight: 731.86 g/mol
• Exact Mass: 730.40
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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(COC[C@]4(C)[C@@H](OC[C@@](C)(N)C(C)(C)C)[C@H](n4ncnc4Br)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C39H63BrN4O4/c1-23(2)24(3)34(7)16-17-36(9)25-12-13-28-35(8)19-47-21-39(28,26(25)14-15-37(36,10)29(34)31(45)46)18-27(44-32(40)42-22-43-44)30(35)48-20-38(11,41)33(4,5)6/h14,22-25,27-30H,12-13,15-21,41H2,1-11H3,(H,45,46)/t24-,25+,27-,28+,29-,30+,34-,35+,36-,37+,38-,39?/m1/s1
• InChIKey: XFVKVHBIKVAVIG-FJYJNHRYSA-N
• XLogP: 8.32
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 46181930) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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(COC[C@]4(C)[C@@H](OC[C@@](C)(N)C(C)(C)C)[C@H](n4ncnc4Br)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 XFVKVHBIKVAVIG-FJYJNHRYSA-N. The full InChI is InChI=1S/C39H63BrN4O4/c1-23(2)24(3)34(7)16-17-36(9)25-12-13-28-35(8)19-47-21-39(28,26(25)14-15-37(36,10)29(34)31(45)46)18-27(44-32(40)42-22-43-44)30(35)48-20-38(11,41)33(4,5)6/h14,22-25,27-30H,12-13,15-21,41H2,1-11H3,(H,45,46)/t24-,25+,27-,28+,29-,30+,34-,35+,36-,37+,38-,39?/m1/s1.

What are the key properties of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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?

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 731.86 g/mol, XLogP of 8.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2S)-2-amino-2,3,3-trimethylbutoxy]-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 46181930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).