CAS RN: 54964-57-7
Securisteroside
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS54964-57-7
- Purity/Analytical Methods: >99.0%
54964-57-7 / [(2R,3S,4S,5R,6R)-6-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Basic Information
CAS
54964-57-7
Multi CAS
No
Molecular Formula
C51H88O7
Molecular Weight
813.200000
Exact Mass
812.653005
InChI
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-24,26,35-39,41-44,46-49,53-55H,8-22,25,27-34H2,1-7H3/b24-23+/t36-,37-,38+,39+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
InChIKey
MHTLMDOOOKZQCO-ABASJPMTSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Fraction Csp3
0.9
Rotatable bonds
23
H-bond acceptors
7
H-bond donors
3
Molar refractivity
234.94
TPSA
105.45
LogP / Solubility
WLOGP
11.66
MLOGP
10.33
XLogP3
14.1
Consensus LogP
12.03
Log S (ESOL)
-10.71
Class (ESOL)
Insoluble
Log S (Ali)
-14.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.38
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
Yes
Log Kp (skin permeation)
0.6
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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