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

C41H65N5O6 — CID 46178951

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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 46178951) has the molecular formula C41H65N5O6 and a molecular weight of 724.00 g/mol. Its IUPAC name is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 46178951
• Molecular Formula: C41H65N5O6
• Molecular Weight: 724.00 g/mol
• Exact Mass: 723.49
• IUPAC Name: (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CNC(=O)c1ncnn1[C@@H]1CC23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC1(NC)CCOCC1
• InChI: InChI=1S/C41H65N5O6/c1-25(2)26(3)36(4)14-15-38(6)27-10-11-30-37(5)21-51-23-41(30,28(27)12-13-39(38,7)31(36)35(48)49)20-29(46-33(34(47)42-8)44-24-45-46)32(37)52-22-40(43-9)16-18-50-19-17-40/h12,24-27,29-32,43H,10-11,13-23H2,1-9H3,(H,42,47)(H,48,49)/t26-,27+,29-,30+,31-,32+,36-,37+,38-,39+,41?/m1/s1
• InChIKey: MKQYLWIQBXTSTQ-XYVRKWBKSA-N
• XLogP: 5.92
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.00
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 46178951) is (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

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

The canonical SMILES for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CNC(=O)c1ncnn1[C@@H]1CC23COC[C@@](C)([C@@H]2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC1(NC)CCOCC1.

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

The InChIKey is MKQYLWIQBXTSTQ-XYVRKWBKSA-N. The full InChI is InChI=1S/C41H65N5O6/c1-25(2)26(3)36(4)14-15-38(6)27-10-11-30-37(5)21-51-23-41(30,28(27)12-13-39(38,7)31(36)35(48)49)20-29(46-33(34(47)42-8)44-24-45-46)32(37)52-22-40(43-9)16-18-50-19-17-40/h12,24-27,29-32,43H,10-11,13-23H2,1-9H3,(H,42,47)(H,48,49)/t26-,27+,29-,30+,31-,32+,36-,37+,38-,39+,41?/m1/s1.

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

(5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 724.00 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R,10R,11R,14R,15R,20R,21R)-5,7,10,15-tetramethyl-21-[[4-(methylamino)oxan-4-yl]methoxy]-7-[(2R)-3-methylbutan-2-yl]-20-[5-(methylcarbamoyl)-1,2,4-triazol-1-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 46178951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).