CAS RN: 1214886-35-7
27-O-acetyl-withaferin A
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.20251107 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1214886-35-7
- Purity/Analytical Methods: >99.0%
1214886-35-7 / [(2R)-2-[(1S)-1-[(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-15-yl]ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
Basic Information
CAS
1214886-35-7
Multi CAS
No
Molecular Formula
C30H40O7
Molecular Weight
512.600000
Exact Mass
512.277404
SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)COC(=O)C
InChI
InChI=1S/C30H40O7/c1-15-12-23(36-27(34)19(15)14-35-17(3)31)16(2)20-6-7-21-18-13-26-30(37-26)25(33)9-8-24(32)29(30,5)22(18)10-11-28(20,21)4/h8-9,16,18,20-23,25-26,33H,6-7,10-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,25-,26+,28+,29-,30+/m0/s1
InChIKey
ARTYOOFBEGPUAU-NSXHFEBNSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
134.01
TPSA
102.43
LogP / Solubility
WLOGP
3.92
MLOGP
3.49
XLogP3
3.9
Consensus LogP
3.77
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.73
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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