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CAS 104832-01-1 (R)-N-methyl-6,7-dimethoxy-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium 2,3-dibenzoyl-L-tartarate molecular structure lightbox
CAS RN: 104832-01-1

(R)-N-methyl-6,7-dimethoxy-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium 2,3-dibenzoyl-L-tartarate

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Batchno.20260306 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS104832-01-1
  • Purity/Analytical Methods: >99.0%
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104832-01-1 / (2R,3R)-2,3-dibenzoyloxybutanedioic acid;(1R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

B48X158IJZ | (R)-(-)-5'-Methoxylaudanosine (-)-dibenzoyltartarate | 5'-Methoxylaudanosine dibenzoyltartarate, (-)-

Standard CAS: 104832-01-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104832-01-1
Multi CAS
Yes
Molecular Formula
C40H43NO13
Molecular Weight
745.800000
Exact Mass
745.273440
SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC.C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C22H29NO5.C18H14O8/c1-23-8-7-15-12-18(24-2)19(25-3)13-16(15)17(23)9-14-10-20(26-4)22(28-6)21(11-14)27-5;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h10-13,17H,7-9H2,1-6H3;1-10,13-14H,(H,19,20)(H,21,22)/t17-;13-,14-/m11/s1
InChIKey
LBGVOKZBYXHODD-YVGNGXOTSA-N
Synonyms
B48X158IJZ (R)-(-)-5'-Methoxylaudanosine (-)-dibenzoyltartarate 5'-Methoxylaudanosine dibenzoyltartarate, (-)- 5'-Methoxylaudanosine dibenzoyltartarate, (R)- DTXSID701017079

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.3
Rotatable bonds
14
H-bond acceptors
12
H-bond donors
2
Molar refractivity
194.99
TPSA
176.59

LogP / Solubility

WLOGP
5.11
MLOGP
4.56
XLogP3
5.11
Consensus LogP
4.93
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-9.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H411 (50%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P391, and P501

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