CAS RN: 17954-98-2
22(R)-HYDROXYCHOLESTEROL
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
- Product code: starshine_CAS17954-98-2
- Purity/Analytical Methods: >99.0%
17954-98-2 / (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Basic Information
CAS
17954-98-2
Multi CAS
No
Molecular Formula
C27H46O2
Molecular Weight
402.700000
Exact Mass
402.349781
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O
InChI
InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1
InChIKey
RZPAXNJLEKLXNO-GFKLAVDKSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.93
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
120.44
TPSA
40.46
LogP / Solubility
WLOGP
6.36
MLOGP
5.62
XLogP3
7
Consensus LogP
6.33
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
Customers Also Viewed
-
-
-
-
-
4,6,6-Trimethyl-4-(trimethylsilyloxy)-5-oxa-4,6-disilaheptan-1-ol
- CAS RN: 17962-67-3
- Product Code: SSC-080028
-
.gif)
.gif)