CAS RN: 1246012-24-7
6-O-Benzoylphlorigidoside B
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.20260311 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1246012-24-7
- Purity/Analytical Methods: >99.0%
1246012-24-7 / methyl (1S,4aR,5R,7S,7aS)-7-acetyloxy-5-benzoyloxy-4a-hydroxy-7-methyl-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
1246012-24-7
Multi CAS
No
Molecular Formula
C26H32O14
Molecular Weight
568.500000
Exact Mass
568.179206
SMILES
CC(=O)O[C@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C26H32O14/c1-12(28)40-25(2)9-16(38-21(32)13-7-5-4-6-8-13)26(34)14(22(33)35-3)11-36-24(20(25)26)39-23-19(31)18(30)17(29)15(10-27)37-23/h4-8,11,15-20,23-24,27,29-31,34H,9-10H2,1-3H3/t15-,16-,17-,18+,19-,20-,23+,24+,25+,26-/m1/s1
InChIKey
BESOZWLCVNXHPJ-IXBILFTQSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
5
Molar refractivity
128.7
TPSA
207.74
LogP / Solubility
WLOGP
-1.49
MLOGP
-1.26
XLogP3
-0.3
Consensus LogP
-1.02
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.96
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)
-7.24
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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