(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 140549936

IUPAC(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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
SMILESCC(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]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=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
InChIKeyXFVKVHBIKVAVIG-QDMWKZKYSA-N
MW731.86 g/mol
LogP8.32
Rot. Bonds7

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 140549936) has the molecular formula C39H63BrN4O4 and a molecular weight of 731.86 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 CID140549936
Molecular FormulaC39H63BrN4O4
Molecular Weight731.86 g/mol
Exact Mass730.40
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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
SMILESCC(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]5OC[C@](C)(N)C(C)(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=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
InChIKeyXFVKVHBIKVAVIG-QDMWKZKYSA-N
XLogP8.32
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.86
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 140549936) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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(C)COC[C@@]4(C[C@@H](n4ncnc4Br)[C@@H]5OC[C@](C)(N)C(C)(C)C)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-[(2R)-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-QDMWKZKYSA-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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?
(1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-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 140549936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).