(3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C35H48N4O8 — CID 158046730

About (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 158046730) has the molecular formula C35H48N4O8 and a molecular weight of 652.79 g/mol. Its IUPAC name is (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 158046730
• Molecular Formula: C35H48N4O8
• Molecular Weight: 652.79 g/mol
• Exact Mass: 652.35
• IUPAC Name: (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(C)[C@@H]1NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)CC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C35H48N4O8/c1-5-21(2)30-35(46)38-18-12-11-16-27(38)29(42)19-23(13-7-6-8-17-28(41)22(3)40)33(44)37-31(34(45)36-30)32(43)25-20-39(47-4)26-15-10-9-14-24(25)26/h9-10,14-15,20-23,27,30-31,40H,5-8,11-13,16-19H2,1-4H3,(H,36,45)(H,37,44)/t21?,22?,23-,27-,30+,31+/m1/s1
• InChIKey: RXCXEZQBVGJVDR-UCZJPAPOSA-N
• XLogP: 2.77
• TPSA: 164.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.79
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 158046730) is (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)[C@@H]1NC(=O)[C@H](C(=O)c2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)CC(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is RXCXEZQBVGJVDR-UCZJPAPOSA-N. The full InChI is InChI=1S/C35H48N4O8/c1-5-21(2)30-35(46)38-18-12-11-16-27(38)29(42)19-23(13-7-6-8-17-28(41)22(3)40)33(44)37-31(34(45)36-30)32(43)25-20-39(47-4)26-15-10-9-14-24(25)26/h9-10,14-15,20-23,27,30-31,40H,5-8,11-13,16-19H2,1-4H3,(H,36,45)(H,37,44)/t21?,22?,23-,27-,30+,31+/m1/s1.

What are the key properties of (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

(3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 652.79 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12R)-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-6-(1-methoxyindole-3-carbonyl)-1,4,7-triazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 158046730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).