(3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

C48H56N4O6 — CID 71759760

About (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione

(3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759760) has the molecular formula C48H56N4O6 and a molecular weight of 785.00 g/mol. Its IUPAC name is (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

• Compound Name: (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
• PubChem CID: 71759760
• Molecular Formula: C48H56N4O6
• Molecular Weight: 785.00 g/mol
• Exact Mass: 784.42
• IUPAC Name: (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
• SMILES: C[C@@H]1C(=O)N[C@@H](c2ccccc2)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.C[C@@H]1C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
• InChI: InChI=1S/2C24H28N2O3/c2*1-17-11-7-9-15-21(19-12-5-4-6-13-19)25-23(27)18(2)26(3)24(28)20-14-8-10-16-22(20)29-17/h2*4-10,12-14,16-18,21H,11,15H2,1-3H3,(H,25,27)/b9-7+;9-7-/t2*17-,18+,21+/m00/s1
• InChIKey: XWUYJDXABZHLBH-BMRPQFSSSA-N
• XLogP: 8.24
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.00
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The IUPAC name of (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759760) is (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

What is the SMILES notation for (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The canonical SMILES for (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is C[C@@H]1C(=O)N[C@@H](c2ccccc2)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.C[C@@H]1C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C.

What is the InChIKey of (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The InChIKey is XWUYJDXABZHLBH-BMRPQFSSSA-N. The full InChI is InChI=1S/2C24H28N2O3/c2*1-17-11-7-9-15-21(19-12-5-4-6-13-19)25-23(27)18(2)26(3)24(28)20-14-8-10-16-22(20)29-17/h2*4-10,12-14,16-18,21H,11,15H2,1-3H3,(H,25,27)/b9-7+;9-7-/t2*17-,18+,21+/m00/s1.

What are the key properties of (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

(3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 785.00 g/mol, XLogP of 8.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5Z,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11R)-3,11,12-trimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71759760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).