CAS RN: 1092103-22-4
ent-11β-Hydroxyatis-16-ene-3,14-dione
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1092103-22-4
- Purity/Analytical Methods: >99.0%
1092103-22-4 / (1S,4S,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
ent-11beta-Hydroxyatis-16-ene-3,14-dione | ent-11|A-Hydroxyatis-16-ene-3,14-dione | (1S,4S,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
Basic Information
CAS
1092103-22-4
Multi CAS
Yes
Molecular Formula
C20H28O3
Molecular Weight
316.400000
Exact Mass
316.203845
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2[C@@H]([C@H](CC3=O)C(=C)C4)O)(C)C
InChI
InChI=1S/C20H28O3/c1-11-10-20-8-5-13-18(2,3)14(21)6-7-19(13,4)17(20)16(23)12(11)9-15(20)22/h12-13,16-17,23H,1,5-10H2,2-4H3/t12-,13-,16-,17+,19-,20-/m1/s1
InChIKey
ONJRISGOJDDBNB-GURBOLKESA-N
Synonyms
ent-11beta-Hydroxyatis-16-ene-3,14-dione
ent-11|A-Hydroxyatis-16-ene-3,14-dione
(1S,4S,9R,10S,11R,12R)-11-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
orb1682690
HY-N3811
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
87.65
TPSA
54.37
LogP / Solubility
WLOGP
3.3
MLOGP
2.92
XLogP3
2.1
Consensus LogP
2.77
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
9.5
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