![CAS 126054-77-1 (1S,3aβ,8aα)-1-Methyl-1α,4α-dihydroxy-4-(hydroxymethyl)-7β-[1-methyl-1-(β-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126054-77-1.gif)
CAS RN: 126054-77-1
(1S,3aβ,8aα)-1-Methyl-1α,4α-dihydroxy-4-(hydroxymethyl)-7β-[1-methyl-1-(β-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one
Product Availability
Choose a grade to view its available package options.
4 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260420 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS126054-77-1
- Purity/Analytical Methods: >99.0%
126054-77-1 / (3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
Basic Information
CAS
126054-77-1
Multi CAS
No
Molecular Formula
C21H36O10
Molecular Weight
448.500000
Exact Mass
448.230847
SMILES
C[C@@]1([C@@H]2C[C@@H](CC[C@@]([C@H]2CC1=O)(CO)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1
InChIKey
QNBLVYVBWDIWDM-BSLJOXIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.95
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
7
Molar refractivity
105.54
TPSA
177.14
LogP / Solubility
WLOGP
-1.94
MLOGP
-1.68
XLogP3
-2.2
Consensus LogP
-1.94
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-6.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5
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