![CAS 23141-25-5 1,2,7,8,13,13bβ,14,14aα-Octahydro-1β-vinyl-2α-(β-D-glucopyranosyloxy)-5H-indolo[2,3-a]pyrano[3,4-g]quinolizine-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/23141-25-5.gif)
CAS RN: 23141-25-5
1,2,7,8,13,13bβ,14,14aα-Octahydro-1β-vinyl-2α-(β-D-glucopyranosyloxy)-5H-indolo[2,3-a]pyrano[3,4-g]quinolizine-5-one
Product Availability
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6 package records0 with current stock1 grade group
- Product code: starshine_CAS23141-25-5
- Purity/Analytical Methods: >99.0%
23141-25-5 / 19-ethenyl-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
Basic Information
CAS
23141-25-5
Multi CAS
No
Molecular Formula
C26H30N2O8
Molecular Weight
498.500000
Exact Mass
498.200216
SMILES
C=CC1C2CC3C4=C(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6N4
InChI
InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2
InChIKey
LBRPLJCNRZUXLS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
5
Molar refractivity
126.06
TPSA
144.71
LogP / Solubility
WLOGP
0.47
MLOGP
0.45
XLogP3
0.4
Consensus LogP
0.44
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
