CAS RN: 1058744-83-4
3,21-Bis(acetyloxy)pregna-1,3,5,9(11),16-pentaen-20-one
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1058744-83-4
- Purity/Analytical Methods: >99.0%
1058744-83-4 / [2-[(8S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-8,12,14,15-tetrahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
3,21-Bis(acetyloxy)pregna-1,3,5,9(11),16-pentaen-20-one | [2-[(8S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-8,12,14,15-tetrahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate | DB-252040
Basic Information
CAS
1058744-83-4
Multi CAS
Yes
Molecular Formula
C25H28O5
Molecular Weight
408.500000
Exact Mass
408.193674
SMILES
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(CC=C3[C@H]2CC=C4[C@@]3(C=CC(=C4)OC(=O)C)C)C
InChI
InChI=1S/C25H28O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,8-11,13,19-20H,6-7,12,14H2,1-4H3/t19-,20-,24-,25-/m0/s1
InChIKey
GFEOISHGGMIFER-WNLYKICVSA-N
Synonyms
3,21-Bis(acetyloxy)pregna-1,3,5,9(11),16-pentaen-20-one
[2-[(8S,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-8,12,14,15-tetrahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
DB-252040
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.48
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
111.92
TPSA
69.67
LogP / Solubility
WLOGP
4.37
MLOGP
3.87
XLogP3
3.6
Consensus LogP
3.95
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.42
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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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