![CAS 848784-87-2 Lup-20(29)-en-28-oic acid, 3-[β-D-glucopyranosyl(1→4)[a-L-rhaMnopyranosyl) (1→2)-a -L-arabinopyranosyl]oxy], (3β,4a)-) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/848784-87-2.gif)
CAS RN: 848784-87-2
Lup-20(29)-en-28-oic acid, 3-[β-D-glucopyranosyl(1→4)[a-L-rhaMnopyranosyl) (1→2)-a -L-arabinopyranosyl]oxy], (3β,4a)-)
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.20250613 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS848784-87-2
- Purity/Analytical Methods: >99.0%
848784-87-2 / (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Basic Information
CAS
848784-87-2
Multi CAS
Yes
Molecular Formula
C47H76O16
Molecular Weight
897.100000
Exact Mass
896.513336
InChI
InChI=1S/C47H76O16/c1-21(2)23-11-16-47(42(56)57)18-17-45(7)24(30(23)47)9-10-28-44(6)14-13-29(43(4,5)27(44)12-15-46(28,45)8)62-41-38(63-39-36(54)34(52)31(49)22(3)59-39)33(51)26(20-58-41)61-40-37(55)35(53)32(50)25(19-48)60-40/h22-41,48-55H,1,9-20H2,2-8H3,(H,56,57)/t22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,33-,34+,35-,36+,37+,38+,39-,40-,41-,44-,45+,46+,47-/m0/s1
InChIKey
WOOPUJXMROOOPP-KSYIBZFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Fraction Csp3
0.94
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
9
Molar refractivity
223.09
TPSA
254.52
LogP / Solubility
WLOGP
2.23
MLOGP
2.04
XLogP3
4
Consensus LogP
2.76
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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)
-6.61
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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