![CAS 126690-41-3 (5a,11b)-11-[4-(Dimethylamino)phenyl]-5,17-dihydroxy-19-norpregn-9-ene-3,20-dione cyclic bis(1,2-ethanediyl acetal) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/126690-41-3.gif)
CAS RN: 126690-41-3
(5a,11b)-11-[4-(Dimethylamino)phenyl]-5,17-dihydroxy-19-norpregn-9-ene-3,20-dione cyclic bis(1,2-ethanediyl acetal)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS126690-41-3
- Purity/Analytical Methods: >99.0%
126690-41-3 / 11'-[4-(dimethylamino)phenyl]-13'-methyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
Basic Information
CAS
126690-41-3
Multi CAS
No
Molecular Formula
C32H45NO6
Molecular Weight
539.700000
Exact Mass
539.324688
SMILES
CC12CC(C3=C4CCC5(CC4(CCC3C1CCC2(C6(OCCO6)C)O)O)OCCO5)C7=CC=C(C=C7)N(C)C
InChI
InChI=1S/C32H45NO6/c1-28-19-24(21-5-7-22(8-6-21)33(3)4)27-23(25(28)11-14-32(28,35)29(2)36-15-16-37-29)9-12-30(34)20-31(13-10-26(27)30)38-17-18-39-31/h5-8,23-25,34-35H,9-20H2,1-4H3
InChIKey
FBRARNYJAASEAN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
147.4
TPSA
80.62
LogP / Solubility
WLOGP
4.52
MLOGP
4.01
XLogP3
2.3
Consensus LogP
3.61
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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