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

C60H64N4O6 — CID 71758835

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

(3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71758835) has the molecular formula C60H64N4O6 and a molecular weight of 937.19 g/mol. Its IUPAC name is (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

• Compound Name: (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
• PubChem CID: 71758835
• Molecular Formula: C60H64N4O6
• Molecular Weight: 937.19 g/mol
• Exact Mass: 936.48
• IUPAC Name: (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-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/C=C/C[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.C[C@@H]1C/C=C\C[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1
• InChI: InChI=1S/2C30H32N2O3/c2*1-22-13-9-11-19-26(24-16-7-4-8-17-24)31-29(33)27(21-23-14-5-3-6-15-23)32(2)30(34)25-18-10-12-20-28(25)35-22/h2*3-12,14-18,20,22,26-27H,13,19,21H2,1-2H3,(H,31,33)/b11-9+;11-9-/t2*22-,26+,27+/m11/s1
• InChIKey: MXMGFQYDNIKFLT-ROVNZPLBSA-N
• XLogP: 10.69
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.19
LogP ≤ 5	10.69
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 (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The IUPAC name of (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71758835) is (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-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 (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The canonical SMILES for (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-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/C=C/C[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.C[C@@H]1C/C=C\C[C@@H](c2ccccc2)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2ccccc2O1.

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

The InChIKey is MXMGFQYDNIKFLT-ROVNZPLBSA-N. The full InChI is InChI=1S/2C30H32N2O3/c2*1-22-13-9-11-19-26(24-16-7-4-8-17-24)31-29(33)27(21-23-14-5-3-6-15-23)32(2)30(34)25-18-10-12-20-28(25)35-22/h2*3-12,14-18,20,22,26-27H,13,19,21H2,1-2H3,(H,31,33)/b11-9+;11-9-/t2*22-,26+,27+/m11/s1.

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

(3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-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 937.19 g/mol, XLogP of 10.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5Z,8S,11S)-11-benzyl-3,12-dimethyl-8-phenyl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,8S,11S)-11-benzyl-3,12-dimethyl-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 71758835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).