CAS RN: 874758-58-4
Ecteinascidin-Analog-1
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.20250403 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS874758-58-4
- Purity/Analytical Methods: >99.0%
874758-58-4 / tert-butyl (4R)-4-[(1R,3S)-3-(acetyloxymethyl)-7-methoxy-6-methyl-8-prop-2-enoxy-2-prop-2-enoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
Basic Information
CAS
874758-58-4
Multi CAS
No
Molecular Formula
C31H44N2O9
Molecular Weight
588.700000
Exact Mass
588.304681
InChI
InChI=1S/C31H44N2O9/c1-11-13-38-27-24-21(15-19(3)26(27)37-10)16-22(17-40-20(4)34)32(28(35)39-14-12-2)25(24)23-18-41-31(8,9)33(23)29(36)42-30(5,6)7/h11-12,15,22-23,25H,1-2,13-14,16-18H2,3-10H3/t22-,23-,25-/m0/s1
InChIKey
UJXIWGNJNRZJKF-LSQMVHIFSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
9
H-bond acceptors
9
Molar refractivity
155.56
TPSA
113.07
LogP / Solubility
WLOGP
5.09
MLOGP
4.53
XLogP3
4.5
Consensus LogP
4.71
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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