CAS RN: 269739-78-8
Aglaxiflorin D
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.20250509 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS269739-78-8
- Purity/Analytical Methods: >99.0%
269739-78-8 / (2R)-N-[(2S)-1-[(1R,9R,10R,11S,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
Basic Information
CAS
269739-78-8
Multi CAS
No
Molecular Formula
C36H42N2O9
Molecular Weight
646.700000
Exact Mass
646.289031
SMILES
CC[C@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(OC4=C3C(=CC(=C4)OC)OC)C5=CC=C(C=C5)OC)O)O)C6=CC=CC=C6)O
InChI
InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)35(43)29-25(46-5)19-24(45-4)20-26(29)47-36(30,32(35)40)22-14-16-23(44-3)17-15-22/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28+,30-,32-,34+,35+,36-/m0/s1
InChIKey
PCTLEJMLOGCLOH-JZUOIRBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
4
Molar refractivity
171.22
TPSA
147.02
LogP / Solubility
WLOGP
3.19
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.12
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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