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

C39H61N5O4 — CID 140549912

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-isocyano-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-dimethylbutoxy]-20-(3-isocyano-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 140549912) 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,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-isocyano-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-dimethylbutoxy]-20-(3-isocyano-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: 140549912
• Molecular Formula: C39H61N5O4
• Molecular Weight: 663.95 g/mol
• Exact Mass: 663.47
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-isocyano-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: [C-]#[N+]c1ncn([C@@H]2C[C@@]34COCC(C)([C@H]2OC[C@](C)(N)C(C)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)n1
• InChI: InChI=1S/C39H61N5O4/c1-23(2)25(5)34(6)16-17-36(8)26-12-13-29-35(7)19-47-21-39(29,27(26)14-15-37(36,9)30(34)32(45)46)18-28(44-22-42-33(41-11)43-44)31(35)48-20-38(10,40)24(3)4/h14,22-26,28-31H,12-13,15-21,40H2,1-10H3,(H,45,46)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1
• InChIKey: UVYDROYKVXHOLT-RQBQJWQNSA-N
• XLogP: 7.72
• TPSA: 116.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.95
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-isocyano-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-dimethylbutoxy]-20-(3-isocyano-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 140549912) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-isocyano-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-dimethylbutoxy]-20-(3-isocyano-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-dimethylbutoxy]-20-(3-isocyano-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 [C-]#[N+]c1ncn([C@@H]2C[C@@]34COCC(C)([C@H]2OC[C@](C)(N)C(C)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)n1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-21-[(2R)-2-amino-2,3-dimethylbutoxy]-20-(3-isocyano-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 UVYDROYKVXHOLT-RQBQJWQNSA-N. The full InChI is InChI=1S/C39H61N5O4/c1-23(2)25(5)34(6)16-17-36(8)26-12-13-29-35(7)19-47-21-39(29,27(26)14-15-37(36,9)30(34)32(45)46)18-28(44-22-42-33(41-11)43-44)31(35)48-20-38(10,40)24(3)4/h14,22-26,28-31H,12-13,15-21,40H2,1-10H3,(H,45,46)/t25-,26+,28-,29+,30-,31+,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-dimethylbutoxy]-20-(3-isocyano-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-dimethylbutoxy]-20-(3-isocyano-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 663.95 g/mol, XLogP of 7.72, 8 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-dimethylbutoxy]-20-(3-isocyano-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 140549912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).