(2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

C34H57NO6Si — CID 11135789

About (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione

(2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (PubChem CID 11135789) has the molecular formula C34H57NO6Si and a molecular weight of 603.92 g/mol. Its IUPAC name is (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.

Molecular Properties

• Compound Name: (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
• PubChem CID: 11135789
• Molecular Formula: C34H57NO6Si
• Molecular Weight: 603.92 g/mol
• Exact Mass: 603.40
• IUPAC Name: (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione
• SMILES: CCCCCCC[C@H]1OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
• InChI: InChI=1S/C34H57NO6Si/c1-11-12-13-14-18-21-28-25(4)33(38)40-31(24(2)3)32(37)35(8)27(22-26-19-16-15-17-20-26)29(23-30(36)39-28)41-42(9,10)34(5,6)7/h15-17,19-20,24-25,27-29,31H,11-14,18,21-23H2,1-10H3/t25-,27-,28+,29+,31-/m0/s1
• InChIKey: OYSYWBZAOLCSGJ-PHURAUOSSA-N
• XLogP: 7.33
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.92
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?

The IUPAC name of (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione (CID 11135789) is (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione.

What is the SMILES notation for (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?

The canonical SMILES for (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is CCCCCCC[C@H]1OC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C.

What is the InChIKey of (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?

The InChIKey is OYSYWBZAOLCSGJ-PHURAUOSSA-N. The full InChI is InChI=1S/C34H57NO6Si/c1-11-12-13-14-18-21-28-25(4)33(38)40-31(24(2)3)32(37)35(8)27(22-26-19-16-15-17-20-26)29(23-30(36)39-28)41-42(9,10)34(5,6)7/h15-17,19-20,24-25,27-29,31H,11-14,18,21-23H2,1-10H3/t25-,27-,28+,29+,31-/m0/s1.

What are the key properties of (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione?

(2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione has a molecular weight of 603.92 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6R,10R,11S)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-10-heptyl-4,11-dimethyl-2-propan-2-yl-1,9-dioxa-4-azacyclododecane-3,8,12-trione is sourced from PubChem (CID 11135789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).