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CAS 1798293-53-4 1,8-Didodecyloxy-13-methoxytriptycene molecular structure lightbox
CAS RN: 1798293-53-4

1,8-Didodecyloxy-13-methoxytriptycene

  • Product code: SSC-080133
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1798293-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1798293-53-4 / 3,13-didodecoxy-16-methoxypentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene

Standard CAS: 1798293-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1798293-53-4
Multi CAS
No
Molecular Formula
C45H64O3
Molecular Weight
653.000000
Exact Mass
652.485546
SMILES
CCCCCCCCCCCCOC1=CC=CC2=C1C3C4=C(C2C5=C3C(=CC=C5)OCCCCCCCCCCCC)C=CC=C4OC
InChI
InChI=1S/C45H64O3/c1-4-6-8-10-12-14-16-18-20-22-33-47-39-31-25-28-36-41-35-27-24-30-38(46-3)42(35)45(43(36)39)44-37(41)29-26-32-40(44)48-34-23-21-19-17-15-13-11-9-7-5-2/h24-32,41,45H,4-23,33-34H2,1-3H3
InChIKey
SIVZUWXTHMMRLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.6
Rotatable bonds
25
H-bond acceptors
3
Molar refractivity
202.45
TPSA
27.69

LogP / Solubility

WLOGP
13.28
MLOGP
11.74
XLogP3
15.9
Consensus LogP
13.64
Log S (ESOL)
-10.88
Class (ESOL)
Insoluble
Log S (Ali)
-14.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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