CAS RN: 322471-42-1
2α,7β,13α-Triacetoxy-5α-cinnamoyloxy-9β-hydroxy-2(3->20)abeotaxa-4(20),11-dien-10-one
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.20260220 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS322471-42-1
- Purity/Analytical Methods: >99.0%
322471-42-1 / [(1R,2S,3E,5S,7S,8R,9S,13S)-2,7,13-triacetyloxy-9-hydroxy-8,12,15,15-tetramethyl-10-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
Basic Information
CAS
322471-42-1
Multi CAS
Yes
Molecular Formula
C35H42O10
Molecular Weight
622.700000
Exact Mass
622.277798
InChI
InChI=1S/C35H42O10/c1-19-26(42-20(2)36)16-25-28(43-21(3)37)15-24-18-35(7,33(41)32(40)31(19)34(25,5)6)29(44-22(4)38)17-27(24)45-30(39)14-13-23-11-9-8-10-12-23/h8-15,25-29,33,41H,16-18H2,1-7H3/b14-13+,24-15+/t25-,26-,27-,28-,29-,33+,35-/m0/s1
InChIKey
KWYIGUNCOMHTAB-HCRKZFMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.51
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
1
Molar refractivity
163.04
TPSA
142.5
LogP / Solubility
WLOGP
4.44
MLOGP
3.96
XLogP3
3.8
Consensus LogP
4.07
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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