CAS RN: 127422-61-1
triplostoside A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260104 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS127422-61-1
- Purity/Analytical Methods: >99.0%
127422-61-1 / methyl 6-[4-(2,2-dimethoxyethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
127422-61-1
Multi CAS
No
Molecular Formula
C35H52O20
Molecular Weight
792.800000
Exact Mass
792.305194
SMILES
CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC(=O)C4=COC(C(C4CC(OC)OC)C=C)OC5C(C(C(C(O5)CO)O)O)O
InChI
InChI=1S/C35H52O20/c1-6-14-15(8-22(46-3)47-4)17(11-49-32(14)54-34-28(42)26(40)24(38)20(9-36)52-34)31(45)51-19-7-16-18(30(44)48-5)12-50-33(23(16)13(19)2)55-35-29(43)27(41)25(39)21(10-37)53-35/h6,11-16,19-29,32-43H,1,7-10H2,2-5H3
InChIKey
DNZCAZQBJHUVDX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Fraction Csp3
0.77
Rotatable bonds
14
H-bond acceptors
20
H-bond donors
8
Molar refractivity
177.87
TPSA
288.28
LogP / Solubility
WLOGP
-3.12
MLOGP
-2.67
XLogP3
-1.8
Consensus LogP
-2.53
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-9.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
