(4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C25H28NO7- — CID 163167538

About (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 163167538) has the molecular formula C25H28NO7- and a molecular weight of 454.50 g/mol. Its IUPAC name is (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

• Compound Name: (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• PubChem CID: 163167538
• Molecular Formula: C25H28NO7-
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19
• IUPAC Name: (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
• SMILES: C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(N([O-])O)cc3)cc(O)c2C(=O)O1
• InChI: InChI=1S/C25H28NO7/c1-17-6-5-9-21(27)8-4-2-3-7-19-14-22(15-23(28)24(19)25(29)33-17)32-16-18-10-12-20(13-11-18)26(30)31/h3,7,10-15,17,28,30H,2,4-6,8-9,16H2,1H3/q-1/t17-/m1/s1
• InChIKey: HSVSFQMMQHPMPK-QGZVFWFLSA-N
• XLogP: 5.15
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The IUPAC name of (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 163167538) is (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

What is the SMILES notation for (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The canonical SMILES for (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C[C@@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(N([O-])O)cc3)cc(O)c2C(=O)O1.

What is the InChIKey of (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

The InChIKey is HSVSFQMMQHPMPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28NO7/c1-17-6-5-9-21(27)8-4-2-3-7-19-14-22(15-23(28)24(19)25(29)33-17)32-16-18-10-12-20(13-11-18)26(30)31/h3,7,10-15,17,28,30H,2,4-6,8-9,16H2,1H3/q-1/t17-/m1/s1.

What are the key properties of (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?

(4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 454.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-18-hydroxy-16-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 163167538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).