BIAdb NSC 264062 2824

BIAdb NSC 264062 2824
Systematic (IUPAC) name
2-hydroxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide
Identifiers
CAS number	?
ATC code	?
PubChem	84056
Chemical data
Formula	C₂₂H₂₅NO₆S
Mol. mass	431.502
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

431.502

*Exact Mass

431.140258

*Molecular Formula

C₂₂H₂₅NO₆S

*IUPAC NAME

2-hydroxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]acetamide

*Canonical Smiles

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)CO)OC)OC

*Isomeric Smiles

COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)CO)OC)OC

*XLogP

1.1

*Hydrogen bond donor

2

*Hydrogen bond acceptor

6

*Rotational Bond Count

6

*Topological Polar Surface Area

94.1