(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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

C44H73N5O5 — CID 59312737

About (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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 59312737) has the molecular formula C44H73N5O5 and a molecular weight of 752.10 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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: 59312737
• Molecular Formula: C44H73N5O5
• Molecular Weight: 752.10 g/mol
• Exact Mass: 751.56
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N(C)C)C(C)(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C44H73N5O5/c1-27(2)28(3)39(7)20-21-41(9)29-16-17-32-40(8)23-53-25-44(32,30(29)18-19-42(41,10)33(39)37(51)52)22-31(49-35(45-26-46-49)36(50)47(12)13)34(40)54-24-43(11,48(14)15)38(4,5)6/h18,26-29,31-34H,16-17,19-25H2,1-15H3,(H,51,52)/t28-,29+,31-,32+,33-,34+,39-,40-,41-,42+,43+,44+/m1/s1
• InChIKey: BGNFBOHYZNKPHY-PTBKSESVSA-N
• XLogP: 7.86
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.10
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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 59312737) is (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N(C)C)C(C)(C)C)[C@H](n4ncnc4C(=O)N(C)C)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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 BGNFBOHYZNKPHY-PTBKSESVSA-N. The full InChI is InChI=1S/C44H73N5O5/c1-27(2)28(3)39(7)20-21-41(9)29-16-17-32-40(8)23-53-25-44(32,30(29)18-19-42(41,10)33(39)37(51)52)22-31(49-35(45-26-46-49)36(50)47(12)13)34(40)54-24-43(11,48(14)15)38(4,5)6/h18,26-29,31-34H,16-17,19-25H2,1-15H3,(H,51,52)/t28-,29+,31-,32+,33-,34+,39-,40-,41-,42+,43+,44+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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 752.10 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-(dimethylamino)-2,3,3-trimethylbutoxy]-20-[5-(dimethylcarbamoyl)-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 59312737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).