![CAS 1044-89-9 (8R,9S,10R,13S,14S)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2-[1,3]dioxolan]-3(2H)-one(WXG00896) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1044-89-9.gif)
CAS RN: 1044-89-9
(8R,9S,10R,13S,14S)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2-[1,3]dioxolan]-3(2H)-one(WXG00896)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1044-89-9
- Purity/Analytical Methods: >99.0%
1044-89-9 / (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
17,17-(Ethylenedioxy)androst-4-en-3-one | Androstenedione-17-ethyleneketal | (8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
Basic Information
CAS
1044-89-9
Multi CAS
Yes
Molecular Formula
C21H30O3
Molecular Weight
330.500000
Exact Mass
330.219495
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC45OCCO5)C
InChI
InChI=1S/C21H30O3/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,19+,20+/m1/s1
InChIKey
KFDWIKRQOPJCDM-DEPCRRQNSA-N
Synonyms
17,17-(Ethylenedioxy)androst-4-en-3-one
Androstenedione-17-ethyleneketal
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-3'-one
Cyclic 17-(1,2-Ethanediyl Acetal) Androst-4-ene-3,17-dione
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydrospiro[cyclopenta[a]phenanthrene-1,2'-[1,3]dioxolan]-7-one
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.86
H-bond acceptors
3
Molar refractivity
91.35
TPSA
35.53
LogP / Solubility
WLOGP
4.26
MLOGP
3.77
XLogP3
3.3
Consensus LogP
3.78
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7
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