(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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

C39H61N5O4 — CID 67735306

IUPAC(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnnc4C#N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H61N5O4/c1-23(2)25(5)34(6)15-16-36(8)26-11-12-29-35(7)19-47-21-39(29,27(26)13-14-37(36,9)31(34)33(45)46)17-28(44-22-42-43-30(44)18-40)32(35)48-20-38(10,41)24(3)4/h13,22-26,28-29,31-32H,11-12,14-17,19-21,41H2,1-10H3,(H,45,46)/t25-,26+,28-,29+,31-,32+,34-,35+,36-,37+,38+,39+/m1/s1
InChIKeyNYGFRNOSPIEOTC-JMARIOKQSA-N
MW663.95 g/mol
LogP7.04
Rot. Bonds8

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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 67735306) has the molecular formula C39H61N5O4 and a molecular weight of 663.95 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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 CID67735306
Molecular FormulaC39H61N5O4
Molecular Weight663.95 g/mol
Exact Mass663.47
IUPAC Name(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnnc4C#N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
InChIInChI=1S/C39H61N5O4/c1-23(2)25(5)34(6)15-16-36(8)26-11-12-29-35(7)19-47-21-39(29,27(26)13-14-37(36,9)31(34)33(45)46)17-28(44-22-42-43-30(44)18-40)32(35)48-20-38(10,41)24(3)4/h13,22-26,28-29,31-32H,11-12,14-17,19-21,41H2,1-10H3,(H,45,46)/t25-,26+,28-,29+,31-,32+,34-,35+,36-,37+,38+,39+/m1/s1
InChIKeyNYGFRNOSPIEOTC-JMARIOKQSA-N
XLogP7.04
TPSA136.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.95
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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 67735306) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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]4[C@@]5(COC[C@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4cnnc4C#N)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.
What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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 NYGFRNOSPIEOTC-JMARIOKQSA-N. The full InChI is InChI=1S/C39H61N5O4/c1-23(2)25(5)34(6)15-16-36(8)26-11-12-29-35(7)19-47-21-39(29,27(26)13-14-37(36,9)31(34)33(45)46)17-28(44-22-42-43-30(44)18-40)32(35)48-20-38(10,41)24(3)4/h13,22-26,28-29,31-32H,11-12,14-17,19-21,41H2,1-10H3,(H,45,46)/t25-,26+,28-,29+,31-,32+,34-,35+,36-,37+,38+,39+/m1/s1.
What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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 663.95 g/mol, XLogP of 7.04, 8 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,15R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-cyano-1,2,4-triazol-4-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 67735306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).