3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione

C15H11NO9 — CID 161107281

IUPAC3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione
SMILESNc1c(O)c(O)cc2c1-c1c(cc(O)c(O)c1O)C(=O)OCOC2=O
InChIInChI=1S/C15H11NO9/c16-10-8-4(1-6(17)11(10)19)14(22)24-3-25-15(23)5-2-7(18)12(20)13(21)9(5)8/h1-2,17-21H,3,16H2
InChIKeyUJFLQLIMOVLNEV-UHFFFAOYSA-N
MW349.25 g/mol
LogP0.75
Rot. Bonds

About 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione

3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione (PubChem CID 161107281) has the molecular formula C15H11NO9 and a molecular weight of 349.25 g/mol. Its IUPAC name is 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione.

Molecular Properties

Compound Name3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione
PubChem CID161107281
Molecular FormulaC15H11NO9
Molecular Weight349.25 g/mol
Exact Mass349.04
IUPAC Name3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione
SMILESNc1c(O)c(O)cc2c1-c1c(cc(O)c(O)c1O)C(=O)OCOC2=O
InChIInChI=1S/C15H11NO9/c16-10-8-4(1-6(17)11(10)19)14(22)24-3-25-15(23)5-2-7(18)12(20)13(21)9(5)8/h1-2,17-21H,3,16H2
InChIKeyUJFLQLIMOVLNEV-UHFFFAOYSA-N
XLogP0.75
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.25
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione?
The IUPAC name of 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione (CID 161107281) is 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione.
What is the SMILES notation for 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione?
The canonical SMILES for 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione is Nc1c(O)c(O)cc2c1-c1c(cc(O)c(O)c1O)C(=O)OCOC2=O.
What is the InChIKey of 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione?
The InChIKey is UJFLQLIMOVLNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO9/c16-10-8-4(1-6(17)11(10)19)14(22)24-3-25-15(23)5-2-7(18)12(20)13(21)9(5)8/h1-2,17-21H,3,16H2.
What are the key properties of 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione?
3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione has a molecular weight of 349.25 g/mol, XLogP of 0.75, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,15,16,17-pentahydroxy-9,11-dioxatricyclo[11.4.0.02,7]heptadeca-1(17),2,4,6,13,15-hexaene-8,12-dione is sourced from PubChem (CID 161107281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).