CAS RN: 142561-96-4
Zaragozic acid A
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250401 | 1mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS142561-96-4
- Purity/Analytical Methods: >99.0%
142561-96-4 / (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Basic Information
CAS
142561-96-4
Multi CAS
No
Molecular Formula
C35H46O14
Molecular Weight
690.700000
Exact Mass
690.288756
SMILES
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O
InChI
InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
InChIKey
DFKDOZMCHOGOBR-NCSQYGPNSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
17
H-bond acceptors
11
H-bond donors
5
Molar refractivity
170.78
TPSA
223.42
LogP / Solubility
WLOGP
2.88
MLOGP
2.6
XLogP3
4.9
Consensus LogP
3.46
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.58
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)
-4.89
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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