![CAS 41051-90-5 12,13,15,16,18,19,21,22,24,25-decahydrodinaphtho[2,1-q:1′,2′-s][1,4,7,10,13,16]hexaoxacycloicosine, 96%,mixed configuration molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/41051-90-5.png)
CAS RN: 41051-90-5
12,13,15,16,18,19,21,22,24,25-decahydrodinaphtho[2,1-q:1′,2′-s][1,4,7,10,13,16]hexaoxacycloicosine, 96%,mixed configuration
Product Availability
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4 package records1 with current stock2 grade groups
- Product code: LIND887153
41051-90-5 / 12,15,18,21,24,27-hexaoxapentacyclo[26.8.0.02,11.03,8.031,36]hexatriaconta-1(28),2(11),3,5,7,9,29,31,33,35-decaene
Basic Information
CAS
41051-90-5
Multi CAS
Yes
Molecular Formula
C30H32O6
Molecular Weight
488.600000
Exact Mass
488.219889
InChI
InChI=1S/C30H32O6/c1-3-7-25-23(5-1)9-11-27-29(25)30-26-8-4-2-6-24(26)10-12-28(30)36-22-20-34-18-16-32-14-13-31-15-17-33-19-21-35-27/h1-12H,13-22H2
InChIKey
UVRCRJURFCLONS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
20
Fraction Csp3
0.33
H-bond acceptors
6
Molar refractivity
141.16
TPSA
55.38
LogP / Solubility
WLOGP
5.5
MLOGP
4.87
XLogP3
5.2
Consensus LogP
5.19
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-7.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.4
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
