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3,4,7-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

HCID 4480709
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Basic information

CAS
98900-01-7
Standard SMILES
O=C1NC2C(=CC(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c2cc3c(c(O)c21)OCO3
InChIKey
SHDYPIISBMIEEN-UHFFFAOYSA-N
Molecular formula
C20H23NO12
Average molar mass
469.4 g/mol
Monoisotopic mass
469.12202517

Names & identifiers

Preferred name
3,4,7-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
IUPAC
3,4,7-trihydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

Database identifiers

CAS
98900-01-7
PubChem CID
4480709

Properties

Computed structural properties

XLogP
-2.8
Topological polar surface area
208 Ų
Hydrogen bond donors
8
Hydrogen bond acceptors
12
Rotatable bonds
3
Heavy atoms
33
Formal charge
0
Complexity
795

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