(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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

C40H65ClN4O4 — CID 140549796

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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 140549796) has the molecular formula C40H65ClN4O4 and a molecular weight of 701.44 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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: 140549796
• Molecular Formula: C40H65ClN4O4
• Molecular Weight: 701.44 g/mol
• Exact Mass: 700.47
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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(C)COC[C@@]4(C[C@@H](n4cnc(Cl)n4)[C@@H]5OCC(C)(C(C)C)N(C)C)C3=CC[C@@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C40H65ClN4O4/c1-24(2)26(5)35(6)17-18-37(8)27-13-14-30-36(7)20-48-22-40(30,28(27)15-16-38(37,9)31(35)33(46)47)19-29(45-23-42-34(41)43-45)32(36)49-21-39(10,25(3)4)44(11)12/h15,23-27,29-32H,13-14,16-22H2,1-12H3,(H,46,47)/t26-,27+,29-,30+,31-,32+,35-,36?,37-,38+,39?,40+/m1/s1
• InChIKey: QPBASZLBIVZFAP-XEFGCHNKSA-N
• XLogP: 8.42
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.44
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
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 (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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 140549796) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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](n4cnc(Cl)n4)[C@@H]5OCC(C)(C(C)C)N(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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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 QPBASZLBIVZFAP-XEFGCHNKSA-N. The full InChI is InChI=1S/C40H65ClN4O4/c1-24(2)26(5)35(6)17-18-37(8)27-13-14-30-36(7)20-48-22-40(30,28(27)15-16-38(37,9)31(35)33(46)47)19-29(45-23-42-34(41)43-45)32(36)49-21-39(10,25(3)4)44(11)12/h15,23-27,29-32H,13-14,16-22H2,1-12H3,(H,46,47)/t26-,27+,29-,30+,31-,32+,35-,36?,37-,38+,39?,40+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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 701.44 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 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)-20-(3-chloro-1,2,4-triazol-1-yl)-21-[2-(dimethylamino)-2,3-dimethylbutoxy]-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 140549796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).