![CAS 256520-90-8 (1alpha,3beta,22R)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-1,22-dihydroxyergosta-5,24-dien-26-oic acid delta-lactone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/256520-90-8.gif)
CAS RN: 256520-90-8
(1alpha,3beta,22R)-3-[(6-O-beta-D-Glucopyranosyl-beta-D-glucopyranosyl)oxy]-1,22-dihydroxyergosta-5,24-dien-26-oic acid delta-lactone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260112 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS256520-90-8
- Purity/Analytical Methods: >99.0%
256520-90-8 / (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Basic Information
CAS
256520-90-8
Multi CAS
No
Molecular Formula
C40H62O14
Molecular Weight
766.900000
Exact Mass
766.413957
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)C
InChI
InChI=1S/C40H62O14/c1-17-12-26(52-36(49)18(17)2)19(3)23-8-9-24-22-7-6-20-13-21(14-29(42)40(20,5)25(22)10-11-39(23,24)4)51-38-35(48)33(46)31(44)28(54-38)16-50-37-34(47)32(45)30(43)27(15-41)53-37/h6,19,21-35,37-38,41-48H,7-16H2,1-5H3/t19-,21+,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
InChIKey
ZBLWKSUMHLVXAM-KFJRISAASA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Fraction Csp3
0.88
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
8
Molar refractivity
189.89
TPSA
225.06
LogP / Solubility
WLOGP
0.83
MLOGP
0.8
XLogP3
1.7
Consensus LogP
1.11
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.3
Class (SILICOS-IT)
Insoluble
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)
-6.81
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
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