PMSD
From DrugPedia: A Wikipedia for Drug discovery
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{{Drugbox | {{Drugbox | ||
| - | | 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 | + | | 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 | ||
| PubChem = 83890 | | PubChem = 83890 | ||
| DrugBank = | | DrugBank = | ||
| - | | ChemSpiderID = | + | | ChemSpiderID = 75700 |
| chemical_formula =C<sub>3</sub><sub>9</sub>H<sub>4</sub><sub>9</sub>NO<sub>9</sub>S | | chemical_formula =C<sub>3</sub><sub>9</sub>H<sub>4</sub><sub>9</sub>NO<sub>9</sub>S | ||
| molecular_weight = 707.87266 | | molecular_weight = 707.87266 | ||
| 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 | | 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 | ||
| - | | synonyms = | + | | synonyms = Papaverin-3-monosolfato del deidroepiandrosterone |
| density = | | density = | ||
| melting_point = | | melting_point = | ||
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<b>*IUPAC NAME</b> | <b>*IUPAC NAME</b> | ||
| - | 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 | + | 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 | ||
<b>*Canonical Smiles</b> | <b>*Canonical Smiles</b> | ||
| - | 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 | + | 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 | ||
<b>*Isomeric Smiles</b> | <b>*Isomeric Smiles</b> | ||
| - | 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 | + | 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 | ||
<b>*XLogP</b> | <b>*XLogP</b> | ||
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131 | 131 | ||
| + | |||
| + | ==Toxicity== | ||
| + | Organism Test Type Route Reported Dose (Normalized Dose) Effect Source | ||
| + | |||
| + | mouse LD50 intraperitoneal 757mg/kg (757mg/kg) Bollettino Chimico Farmaceutico. Vol. 102, Pg. 308, 1963. | ||
==External Links== | ==External Links== | ||
Revision as of 09:30, 5 May 2009
| PMSD
| |
| 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 | |
| ChemSpider | |
| Chemical data | |
| Formula | C39H49NO9S |
| Mol. mass | 707.87266 |
| SMILES | & |
| Synonyms | Papaverin-3-monosolfato del deidroepiandrosterone |
| Pharmacokinetic data | |
| Bioavailability | ? |
| Metabolism | ? |
| Half life | ? |
| Excretion | ? |
| Therapeutic considerations | |
| Pregnancy cat. |
? |
| Legal status | |
| Routes | ? |
Contents |
Description
General Properties
*Molecular Weight
707.87266
*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
*Topological Polar Surface Area
131
Toxicity
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 757mg/kg (757mg/kg) Bollettino Chimico Farmaceutico. Vol. 102, Pg. 308, 1963.
