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CAS 1169-20-6 3-Acetyloxypregn-16-en-20-one molecular structure lightbox
CAS RN: 1169-20-6

3-Acetyloxypregn-16-en-20-one

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Batchno.20250722 25mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1169-20-6
  • Purity/Analytical Methods: >99.0%
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1169-20-6 / [(3S,5S,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

5beta-Pregn-16-en-20-one, 3beta-hydroxy-, acetate | [(3S,5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate | 3beta-acetoxy-5beta-pregn-16-en-20-one

Standard CAS: 1169-20-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1169-20-6
Multi CAS
Yes
Molecular Formula
C23H34O3
Molecular Weight
358.500000
Exact Mass
358.250795
SMILES
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21H,5-6,8-13H2,1-4H3/t16-,17-,18-,20-,21-,22-,23+/m0/s1
InChIKey
YFMSIVMSEGIVCP-HTVUKHQJSA-N
Synonyms
5beta-Pregn-16-en-20-one, 3beta-hydroxy-, acetate [(3S,5R,8R,9S,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate 3beta-acetoxy-5beta-pregn-16-en-20-one 3-Acetyloxypregn-16-en-20-one 20-Oxopregn-16-en-3-yl acetate #

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
101.43
TPSA
43.37

LogP / Solubility

WLOGP
5.09
MLOGP
4.49
XLogP3
5.3
Consensus LogP
4.96
Log S (ESOL)
-5.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
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)
-1.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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