CAS RN: 53526-67-3
Durantoside I
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.20251122 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS53526-67-3
- Purity/Analytical Methods: >99.0%
53526-67-3 / methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Basic Information
CAS
53526-67-3
Multi CAS
Yes
Molecular Formula
C26H32O13
Molecular Weight
552.500000
Exact Mass
552.184291
InChI
InChI=1S/C26H32O13/c1-25(33)16(38-17(28)9-8-13-6-4-3-5-7-13)10-26(34)14(22(32)35-2)12-36-24(21(25)26)39-23-20(31)19(30)18(29)15(11-27)37-23/h3-9,12,15-16,18-21,23-24,27,29-31,33-34H,10-11H2,1-2H3/b9-8+/t15-,16+,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1
InChIKey
YRARGBWFOYODHQ-IQHUSNMXSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
13
H-bond donors
6
Molar refractivity
128.86
TPSA
201.67
LogP / Solubility
WLOGP
-1.66
MLOGP
-1.42
XLogP3
-0.5
Consensus LogP
-1.19
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-7.27
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
9.5
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