(3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane

C28H37NO2Se — CID 139192205

About (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane

(3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane (PubChem CID 139192205) has the molecular formula C28H37NO2Se and a molecular weight of 498.57 g/mol. Its IUPAC name is (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane.

Molecular Properties

• Compound Name: (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane
• PubChem CID: 139192205
• Molecular Formula: C28H37NO2Se
• Molecular Weight: 498.57 g/mol
• Exact Mass: 499.20
• IUPAC Name: (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane
• SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@@H](c3ccccc3)[C@](C)([Se]c3ccccc3)CN1C2(C)C
• InChI: InChI=1S/C28H37NO2Se/c1-20-15-16-23-24(17-20)31-25-18-30-26(21-11-7-5-8-12-21)28(4,19-29(25)27(23,2)3)32-22-13-9-6-10-14-22/h5-14,20,23-26H,15-19H2,1-4H3/t20-,23-,24-,25+,26+,28-/m1/s1
• InChIKey: BTIRWNWCZMINJZ-XHIHKJDDSA-N
• XLogP: 5.21
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane?

The IUPAC name of (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane (CID 139192205) is (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane.

What is the SMILES notation for (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane?

The canonical SMILES for (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@@H](c3ccccc3)[C@](C)([Se]c3ccccc3)CN1C2(C)C.

What is the InChIKey of (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane?

The InChIKey is BTIRWNWCZMINJZ-XHIHKJDDSA-N. The full InChI is InChI=1S/C28H37NO2Se/c1-20-15-16-23-24(17-20)31-25-18-30-26(21-11-7-5-8-12-21)28(4,19-29(25)27(23,2)3)32-22-13-9-6-10-14-22/h5-14,20,23-26H,15-19H2,1-4H3/t20-,23-,24-,25+,26+,28-/m1/s1.

What are the key properties of (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane?

(3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane has a molecular weight of 498.57 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,8R,10S,13S,14R)-2,2,6,14-tetramethyl-13-phenyl-14-phenylselanyl-9,12-dioxa-1-azatricyclo[8.5.0.03,8]pentadecane is sourced from PubChem (CID 139192205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).