CAS RN: 1180-60-5
CYCLOTRIVERATRYLENE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251220 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1180-60-5
- Purity/Analytical Methods: >99.0%
1180-60-5 / 5,6,12,13,19,20-hexamethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
Cyclotriveratrylene | N3F2J3T2ZN | NSC-119127
Basic Information
CAS
1180-60-5
Multi CAS
Yes
Molecular Formula
C27H30O6
Molecular Weight
450.500000
Exact Mass
450.204239
SMILES
COC1=C(C=C2CC3=CC(=C(C=C3CC4=CC(=C(C=C4CC2=C1)OC)OC)OC)OC)OC
InChI
InChI=1S/C27H30O6/c1-28-22-10-16-7-18-12-24(30-3)26(32-5)14-20(18)9-21-15-27(33-6)25(31-4)13-19(21)8-17(16)11-23(22)29-2/h10-15H,7-9H2,1-6H3
InChIKey
YECHEDVCXXVLIY-UHFFFAOYSA-N
Synonyms
Cyclotriveratrylene
N3F2J3T2ZN
NSC-119127
NSC-627660
DTXSID40297912
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
127.06
TPSA
55.38
LogP / Solubility
WLOGP
4.82
MLOGP
4.28
XLogP3
5.6
Consensus LogP
4.9
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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