(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C39H61ClN4O5 — CID 140549927

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 140549927) has the molecular formula C39H61ClN4O5 and a molecular weight of 701.39 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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: 140549927
• Molecular Formula: C39H61ClN4O5
• Molecular Weight: 701.39 g/mol
• Exact Mass: 700.43
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CNC1(CO[C@H]2[C@H](n3ncnc3Cl)C[C@@]34COCC2(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)CCOCC1
• InChI: InChI=1S/C39H61ClN4O5/c1-24(2)25(3)34(4)13-14-36(6)26-9-10-29-35(5)20-48-22-39(29,27(26)11-12-37(36,7)30(34)32(45)46)19-28(44-33(40)42-23-43-44)31(35)49-21-38(41-8)15-17-47-18-16-38/h11,23-26,28-31,41H,9-10,12-22H2,1-8H3,(H,45,46)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,39+/m1/s1
• InChIKey: FPJCADQSHSEDIG-VHVOLATKSA-N
• XLogP: 7.21
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.39
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
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,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 140549927) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CNC1(CO[C@H]2[C@H](n3ncnc3Cl)C[C@@]34COCC2(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)CCOCC1.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 FPJCADQSHSEDIG-VHVOLATKSA-N. The full InChI is InChI=1S/C39H61ClN4O5/c1-24(2)25(3)34(4)13-14-36(6)26-9-10-29-35(5)20-48-22-39(29,27(26)11-12-37(36,7)30(34)32(45)46)19-28(44-33(40)42-23-43-44)31(35)49-21-38(41-8)15-17-47-18-16-38/h11,23-26,28-31,41H,9-10,12-22H2,1-8H3,(H,45,46)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,39+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 701.39 g/mol, XLogP of 7.21, 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,20R,21R)-20-(5-chloro-1,2,4-triazol-1-yl)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-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 140549927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).