![CAS 5945-50-6 (1S,2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,7-diene-5-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5945-50-6.gif)
CAS RN: 5945-50-6
(1S,2S,6S,9R)-9-hydroxy-9-(hydroxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-oxabicyclo[4.3.0]nona-4,7-diene-5-carboxylic acid
Product Availability
Choose a grade to view its available package options.
8 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250614 | 20mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS5945-50-6
- Purity/Analytical Methods: >99.0%
5945-50-6 / (1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Basic Information
CAS
5945-50-6
Multi CAS
Yes
Molecular Formula
C16H22O11
Molecular Weight
390.340000
Exact Mass
390.116212
InChI
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
InChIKey
HPWWQPXTUDMRBI-NJPMDSMTSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
7
Molar refractivity
83.6
TPSA
186.37
LogP / Solubility
WLOGP
-3.35
MLOGP
-2.92
XLogP3
-3.1
Consensus LogP
-3.12
Log S (ESOL)
0.18
Class (ESOL)
Highly soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
Customers Also Viewed
-
NIMBIN
- CAS RN: 5945-86-8
- Product Code: starshine_CAS5945-86-8
- Purity/Analytical method: >99.0%
-
2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE
- CAS RN: 5946-39-4
- Product Code: starshine_CAS5946-39-4
- Purity/Analytical method: >99.0%
-
-
-
3-CHLORO-3-METHYLBUTANONE
- CAS RN: 5950-19-6
- Product Code: starshine_CAS5950-19-6
- Purity/Analytical method: >99.0%
-
HYDRINDANTIN
- CAS RN: 5950-69-6
- Product Code: starshine_CAS5950-69-6
- Purity/Analytical method: >99.0%
![CAS 5946-39-4 2,3,4,5-TETRAHYDRO-1H-BENZO[E][1,4]DIAZEPINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/5946-39-4.gif)
