[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate

C31H24N2O7 — CID 100845746

About [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate

[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate (PubChem CID 100845746) has the molecular formula C31H24N2O7 and a molecular weight of 536.54 g/mol. Its IUPAC name is [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
• PubChem CID: 100845746
• Molecular Formula: C31H24N2O7
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.16
• IUPAC Name: [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C31H24N2O7/c1-17(34)39-22-12-7-20(8-13-22)29(36)28-27-26(25-16-9-19-5-3-4-6-24(19)33(25)28)30(37)32(31(27)38)21-10-14-23(15-11-21)40-18(2)35/h3-16,25-28H,1-2H3/t25-,26+,27+,28-/m0/s1
• InChIKey: ZQYUWZJPEHNUIP-HFLBTKGNSA-N
• XLogP: 3.81
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The IUPAC name of [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate (CID 100845746) is [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate.

What is the SMILES notation for [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The canonical SMILES for [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(OC(C)=O)cc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N23)cc1.

What is the InChIKey of [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

The InChIKey is ZQYUWZJPEHNUIP-HFLBTKGNSA-N. The full InChI is InChI=1S/C31H24N2O7/c1-17(34)39-22-12-7-20(8-13-22)29(36)28-27-26(25-16-9-19-5-3-4-6-24(19)33(25)28)30(37)32(31(27)38)21-10-14-23(15-11-21)40-18(2)35/h3-16,25-28H,1-2H3/t25-,26+,27+,28-/m0/s1.

What are the key properties of [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate?

[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate has a molecular weight of 536.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate is sourced from PubChem (CID 100845746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).