BIAdb Hydrastine sulfate 2288

BIAdb Hydrastine sulfate 2288
Systematic (IUPAC) name
(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one; sulfuric acid
Identifiers
CAS number	?
ATC code	?
PubChem	234445
Chemical data
Formula	C₂₁H₂₃NO₁₀S
Mol. mass	481.47302
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

481.47302

*Exact Mass

481.104267

*Molecular Formula

C₂₁H₂₃NO₁₀S

*IUPAC NAME

(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one; sulfuric acid

*Canonical Smiles

CN1CCC2=CC3=C(C=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3.OS(=O)(=O)O

*Isomeric Smiles

CN1CCC2=CC3=C(C=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3.OS(=O)(=O)O

*XLogP

N/A

*Hydrogen bond donor

2

*Hydrogen bond acceptor

11

*Rotational Bond Count

3

*Topological Polar Surface Area

141