CAS RN: 1253-84-5
CHOLESTANE-3β,5α,6β-TRIOL
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1253-84-5
- Purity/Analytical Methods: >99.0%
1253-84-5 / (3S,5R,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Basic Information
CAS
1253-84-5
Multi CAS
No
Molecular Formula
C27H48O3
Molecular Weight
420.700000
Exact Mass
420.360345
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKey
YMMFNKXZULYSOQ-RUXQDQFYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
121.93
TPSA
60.69
LogP / Solubility
WLOGP
5.55
MLOGP
4.91
XLogP3
7
Consensus LogP
5.82
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 38 of 38 companies. For more detailed information, please visit ECHA C&L website.
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![CAS 1258-71-5 ([4,6-BIS-(BIS-CARBOXYMETHYL-AMINO)-[1,3,5]TRIAZIN-2-YL]-CARBOXYMETHYL-AMINO)-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258-71-5.gif)
