BIAdb PMSD 2940

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BIAdb PMSD 2940
Systematic (IUPAC) name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Identifiers
CAS number	?
ATC code	?
PubChem	83890
Chemical data
Formula	C39H49NO9S
Mol. mass	707.87266
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

Contents 1 Description 2 Source 3 Function 4 General Properties 5 External Links

Description

Source

N/A

Function

Unknown

General Properties

*Molecular Weight

707.87266

*Exact Mass

707.312803

*Molecular Formula

C₃₉H₄₉NO₉S

*IUPAC NAME

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

*Canonical Smiles

CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OS(=O)(=O)O)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

*Isomeric Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(C4)OS(=O)(=O)O)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

*XLogP

N/A

*Hydrogen bond donor

1

*Hydrogen bond acceptor

10

*Rotational Bond Count

8

*Topological Polar Surface Area

131

External Links

• Pubchem

Link to BIAdb Database