BIAdb N-(Formyldeacetyl)thiocolchicine 2769

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BIAdb N-(Formyldeacetyl)thiocolchicine 2769
Systematic (IUPAC) name
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[d]heptalen-7-yl]formamide
Identifiers
CAS number	?
ATC code	?
PubChem	17650
Chemical data
Formula	C₂₁H₂₃NO₅S
Mol. mass	401.47602
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

401.47602

*Exact Mass

401.129694

*Molecular Formula

C₂₁H₂₃NO₅S

*IUPAC NAME

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

*Canonical Smiles

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

*Isomeric Smiles

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

*XLogP

1.8

*Hydrogen bond donor

1

*Hydrogen bond acceptor

5

*Rotational Bond Count

5

*Topological Polar Surface Area

73.9