![CAS 13522-16-2 (2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-Dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/13522-16-2.png)
CAS RN: 13522-16-2
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-Dimethyl-2,16-di(piperidin-1-yl)hexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: LINS890684
13522-16-2 / (2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Basic Information
CAS
13522-16-2
Multi CAS
No
Molecular Formula
C29H50N2O2
Molecular Weight
458.700000
Exact Mass
458.387229
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)N4CCCCC4)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCCCC6)C
InChI
InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
SMEIBKQQBOLIMJ-RIQJFVKASA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
132.93
TPSA
46.94
LogP / Solubility
WLOGP
4.68
MLOGP
4.15
XLogP3
5.4
Consensus LogP
4.74
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.77
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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![CAS 1315326-78-3 (2S,4R)-1-(tert-Butoxycarbonyl)-4-((2-(4-isopropoxyphenyl)benzofuro[3,2-d]pyrimidin-4-yl)oxy)pyrrolidine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1315326-78-3.png)
