(15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

C25H17N2O5- — CID 163182983

About (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde

(15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (PubChem CID 163182983) has the molecular formula C25H17N2O5- and a molecular weight of 425.42 g/mol. Its IUPAC name is (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

Molecular Properties

• Compound Name: (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
• PubChem CID: 163182983
• Molecular Formula: C25H17N2O5-
• Molecular Weight: 425.42 g/mol
• Exact Mass: 425.11
• IUPAC Name: (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde
• SMILES: O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3N([O-])O)C(=O)[C@@H]12
• InChI: InChI=1S/C25H17N2O5/c28-13-25-16-9-3-1-7-14(16)20(15-8-2-4-10-17(15)25)21-22(25)24(30)26(23(21)29)18-11-5-6-12-19(18)27(31)32/h1-13,20-22,31H/q-1/t20?,21-,22+,25?/m0/s1
• InChIKey: FMKGFWAWRFUSBS-ZKKFKWFVSA-N
• XLogP: 3.13
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.42
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

The IUPAC name of (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde (CID 163182983) is (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde.

What is the SMILES notation for (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

The canonical SMILES for (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3N([O-])O)C(=O)[C@@H]12.

What is the InChIKey of (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

The InChIKey is FMKGFWAWRFUSBS-ZKKFKWFVSA-N. The full InChI is InChI=1S/C25H17N2O5/c28-13-25-16-9-3-1-7-14(16)20(15-8-2-4-10-17(15)25)21-22(25)24(30)26(23(21)29)18-11-5-6-12-19(18)27(31)32/h1-13,20-22,31H/q-1/t20?,21-,22+,25?/m0/s1.

What are the key properties of (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde?

(15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde has a molecular weight of 425.42 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19S)-17-[2-[hydroxy(oxido)amino]phenyl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carbaldehyde is sourced from PubChem (CID 163182983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).