BIAdb Thiodemecolcine 3428

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BIAdb Thiodemecolcine 3428
Systematic (IUPAC) name
(7S)-1,2,3-trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[g]heptalen-9-one
Identifiers
CAS number	?
ATC code	?
PubChem	312287
Chemical data
Formula	C₂₁H₂₅NO₄S
Mol. mass	387.4925
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

387.4925

*Exact Mass

387.150429

*Molecular Formula

C₂₁H₂₅NO₄S

*IUPAC NAME

(7S)-1,2,3-trimethoxy-7-methylamino-10-methylsulfanyl-6,7-dihydro-5H-benzo[g]heptalen-9-one

*Canonical Smiles

CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

*Isomeric Smiles

CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

*XLogP

1.9

*Hydrogen bond donor

1

*Hydrogen bond acceptor

5

*Rotational Bond Count

5

*Topological Polar Surface Area

56.8