![CAS 516-90-5 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/516-90-5.gif)
CAS RN: 516-90-5
2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250405 | 25μg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS516-90-5
- Purity/Analytical Methods: >99.0%
516-90-5 / 2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
Basic Information
CAS
516-90-5
Multi CAS
Yes
Molecular Formula
C26H45NO5S
Molecular Weight
483.700000
Exact Mass
483.301845
InChI
InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17?,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChIKey
QBYUNVOYXHFVKC-JIOVCDOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.96
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
3
Molar refractivity
129.05
TPSA
103.7
LogP / Solubility
WLOGP
4.43
MLOGP
3.93
XLogP3
4.9
Consensus LogP
4.42
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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