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

C52H64N4O6 — CID 71759830

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

(3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (PubChem CID 71759830) has the molecular formula C52H64N4O6 and a molecular weight of 841.11 g/mol. Its IUPAC name is (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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: (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione
• PubChem CID: 71759830
• Molecular Formula: C52H64N4O6
• Molecular Weight: 841.11 g/mol
• Exact Mass: 840.48
• IUPAC Name: (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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)[C@H]1C(=O)N[C@@H](c2ccccc2)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.CC(C)[C@H]1C(=O)N[C@@H](c2ccccc2)C/C=C\C[C@H](C)Oc2ccccc2C(=O)N1C
• InChI: InChI=1S/2C26H32N2O3/c2*1-18(2)24-25(29)27-22(20-13-6-5-7-14-20)16-10-8-12-19(3)31-23-17-11-9-15-21(23)26(30)28(24)4/h2*5-11,13-15,17-19,22,24H,12,16H2,1-4H3,(H,27,29)/b10-8+;10-8-/t2*19-,22+,24-/m00/s1
• InChIKey: GHVRMVMAMXYCDG-FDIWLXHRSA-N
• XLogP: 9.52
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.11
LogP ≤ 5	9.52
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,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione (CID 71759830) is (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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 (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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)[C@H]1C(=O)N[C@@H](c2ccccc2)C/C=C/C[C@H](C)Oc2ccccc2C(=O)N1C.CC(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,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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 GHVRMVMAMXYCDG-FDIWLXHRSA-N. The full InChI is InChI=1S/2C26H32N2O3/c2*1-18(2)24-25(29)27-22(20-13-6-5-7-14-20)16-10-8-12-19(3)31-23-17-11-9-15-21(23)26(30)28(24)4/h2*5-11,13-15,17-19,22,24H,12,16H2,1-4H3,(H,27,29)/b10-8+;10-8-/t2*19-,22+,24-/m00/s1.

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

(3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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 841.11 g/mol, XLogP of 9.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5Z,8R,11S)-3,12-dimethyl-8-phenyl-11-propan-2-yl-2-oxa-9,12-diazabicyclo[12.4.0]octadeca-1(18),5,14,16-tetraene-10,13-dione;(3S,5E,8R,11S)-3,12-dimethyl-8-phenyl-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 71759830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).