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

C40H56N4O6 — CID 71759638

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

(3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759638) has the molecular formula C40H56N4O6 and a molecular weight of 688.91 g/mol. Its IUPAC name is (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione.

Molecular Properties

• Compound Name: (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
• PubChem CID: 71759638
• Molecular Formula: C40H56N4O6
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.42
• IUPAC Name: (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
• SMILES: CC(C)C1C(=O)NCC/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C.CC(C)[C@@H]1C(=O)NCC/C=C\C[C@@H](C)Oc2ccccc2C(=O)N1C
• InChI: InChI=1S/2C20H28N2O3/c2*1-14(2)18-19(23)21-13-9-5-6-10-15(3)25-17-12-8-7-11-16(17)20(24)22(18)4/h2*5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,21,23)/b6-5+;6-5-/t15-,18?;15-,18-/m11/s1
• InChIKey: MSXROTPPRKBQNK-LZDRNGCASA-N
• XLogP: 6.03
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	6.03
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,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The IUPAC name of (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759638) is (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-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,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione?

The canonical SMILES for (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is CC(C)C1C(=O)NCC/C=C/C[C@@H](C)Oc2ccccc2C(=O)N1C.CC(C)[C@@H]1C(=O)NCC/C=C\C[C@@H](C)Oc2ccccc2C(=O)N1C.

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

The InChIKey is MSXROTPPRKBQNK-LZDRNGCASA-N. The full InChI is InChI=1S/2C20H28N2O3/c2*1-14(2)18-19(23)21-13-9-5-6-10-15(3)25-17-12-8-7-11-16(17)20(24)22(18)4/h2*5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,21,23)/b6-5+;6-5-/t15-,18?;15-,18-/m11/s1.

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

(3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione has a molecular weight of 688.91 g/mol, XLogP of 6.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5Z,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3R,5E,11R)-3,12-dimethyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione is sourced from PubChem (CID 71759638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).