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CAS 56845-87-5 3Β-HYDROXY-5-CHOLESTENOIC ACID molecular structure lightbox
CAS RN: 56845-87-5

3Β-HYDROXY-5-CHOLESTENOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250127 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS56845-87-5
  • Purity/Analytical Methods: >99.0%
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56845-87-5 / (2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid

Standard CAS: 56845-87-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
56845-87-5
Multi CAS
No
Molecular Formula
C27H44O3
Molecular Weight
416.600000
Exact Mass
416.329045
InChI
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
WVXOMPRLWLXFAP-KQOPCUSDSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.89
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
121.01
TPSA
57.53

LogP / Solubility

WLOGP
6.45
MLOGP
5.7
XLogP3
7.1
Consensus LogP
6.42
Log S (ESOL)
-6.09
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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