CAS RN: 155969-67-8
neoarctin B
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.20251226 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS155969-67-8
- Purity/Analytical Methods: >99.0%
155969-67-8 / (3R,4R)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-[[4-[4-[[(3R,4R)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]-2-methoxyphenyl]-3-methoxyphenyl]methyl]oxolan-2-one
Basic Information
CAS
155969-67-8
Multi CAS
No
Molecular Formula
C42H46O12
Molecular Weight
742.800000
Exact Mass
742.298927
SMILES
COC1=CC(=CC(=C1O)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)C4=C(C=C(C=C4)C[C@H]5COC(=O)[C@@H]5CC6=CC(=C(C(=C6)OC)O)OC)OC)OC
InChI
InChI=1S/C42H46O12/c1-47-33-15-23(11-27-21-53-41(45)31(27)13-25-17-35(49-3)39(43)36(18-25)50-4)7-9-29(33)30-10-8-24(16-34(30)48-2)12-28-22-54-42(46)32(28)14-26-19-37(51-5)40(44)38(20-26)52-6/h7-10,15-20,27-28,31-32,43-44H,11-14,21-22H2,1-6H3/t27-,28-,31+,32+/m0/s1
InChIKey
TYEFCPJCPSRVMT-DSOCELCXSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
12
H-bond donors
2
Molar refractivity
198.1
TPSA
148.44
LogP / Solubility
WLOGP
5.97
MLOGP
5.31
XLogP3
6.9
Consensus LogP
6.06
Log S (ESOL)
-7.54
Class (ESOL)
Insoluble
Log S (Ali)
-9.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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