BIAdb CID53457 1757

BIAdb CID53457 1757
Systematic (IUPAC) name
1,2,3-trimethoxy-10-methylsulfanyl-7-[(3,4,5-trihydroxyoxan-2-yl)amino]-6,7-dihydro-5H-benzo[g]heptalen-9-one
Identifiers
CAS number	?
ATC code	?
PubChem	53457
Chemical data
Formula	C₂₅H₃₁NO₈S
Mol. mass	505.58054
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

505.58054

*Exact Mass

505.177038

*Molecular Formula

C₂₅H₃₁NO₈S

*IUPAC NAME

1,2,3-trimethoxy-10-methylsulfanyl-7-[(3,4,5-trihydroxyoxan-2-yl)amino]-6,7-dihydro-5H-benzo[g]heptalen-9-one

*Canonical Smiles

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC4C(C(C(CO4)O)O)O)OC)OC

*Isomeric Smiles

N/A

*XLogP

-0.2

*Hydrogen bond donor

4

*Hydrogen bond acceptor

9

*Rotational Bond Count

6

*Topological Polar Surface Area

127