(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C27H38N4O6 — CID 58726733

About (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 58726733) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 58726733
• Molecular Formula: C27H38N4O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: C[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C27H38N4O6/c1-17-24(34)30-21(16-19-10-5-3-6-11-19)27(37)31-15-9-13-22(31)26(36)29-20(25(35)28-17)12-7-4-8-14-23(33)18(2)32/h3,5-6,10-11,17-18,20-22,32H,4,7-9,12-16H2,1-2H3,(H,28,35)(H,29,36)(H,30,34)/t17-,18-,20+,21?,22-/m1/s1
• InChIKey: FVUZPQAFALDGBR-MQBPYELZSA-N
• XLogP: 0.61
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 58726733) is (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is C[C@@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)C(Cc2ccccc2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is FVUZPQAFALDGBR-MQBPYELZSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-17-24(34)30-21(16-19-10-5-3-6-11-19)27(37)31-15-9-13-22(31)26(36)29-20(25(35)28-17)12-7-4-8-14-23(33)18(2)32/h3,5-6,10-11,17-18,20-22,32H,4,7-9,12-16H2,1-2H3,(H,28,35)(H,29,36)(H,30,34)/t17-,18-,20+,21?,22-/m1/s1.

What are the key properties of (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 514.62 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,12R)-3-benzyl-9-[(7R)-7-hydroxy-6-oxooctyl]-6-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 58726733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).