(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

C26H18BrNO3S2 — CID 92905198

About (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione

(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione (PubChem CID 92905198) has the molecular formula C26H18BrNO3S2 and a molecular weight of 536.47 g/mol. Its IUPAC name is (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione.

Molecular Properties

• Compound Name: (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
• PubChem CID: 92905198
• Molecular Formula: C26H18BrNO3S2
• Molecular Weight: 536.47 g/mol
• Exact Mass: 534.99
• IUPAC Name: (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione
• SMILES: O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H](c3ccccc3)[C@@H]12
• InChI: InChI=1S/C26H18BrNO3S2/c27-17-11-12-19-18(13-17)20-21(25(29)31-19)22(16-9-5-2-6-10-16)32-24-23(20)33-26(30)28(24)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21+,22+/m1/s1
• InChIKey: IBVVMBLZHPMSGS-FSSWDIPSSA-N
• XLogP: 6.23
• TPSA: 48.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

The IUPAC name of (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione (CID 92905198) is (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione.

What is the SMILES notation for (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

The canonical SMILES for (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione is O=C1Oc2ccc(Br)cc2[C@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H](c3ccccc3)[C@@H]12.

What is the InChIKey of (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

The InChIKey is IBVVMBLZHPMSGS-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H18BrNO3S2/c27-17-11-12-19-18(13-17)20-21(25(29)31-19)22(16-9-5-2-6-10-16)32-24-23(20)33-26(30)28(24)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21+,22+/m1/s1.

What are the key properties of (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione?

(1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione has a molecular weight of 536.47 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,10R,11R)-14-benzyl-4-bromo-11-phenyl-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-9,15-dione is sourced from PubChem (CID 92905198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).