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CAS 60320-05-0 (3a,5b,7a,12a)-3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oic acid molecular structure lightbox
CAS RN: 60320-05-0

(3a,5b,7a,12a)-3,12-dihydroxy-7-(sulfooxy)-Cholan-24-oic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250310 1mg In stock Shanghai, Chongqing, Hebei Inquiry
  • Product code: starshine_CAS60320-05-0
  • Purity/Analytical Methods: >99.0%
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60320-05-0 / (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Standard CAS: 60320-05-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
60320-05-0
Multi CAS
Yes
Molecular Formula
C24H40O8S
Molecular Weight
488.600000
Exact Mass
488.244389
InChI
InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
InChIKey
RRVLNNMINXAIKC-OELDTZBJSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.96
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
120.45
TPSA
141.36

LogP / Solubility

WLOGP
3.28
MLOGP
2.92
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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