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CAS 82597-74-8 Sarsasapogenin molecular structure lightbox
CAS RN: 82597-74-8

Sarsasapogenin

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  • Product code: starshine_CAS82597-74-8
  • Purity/Analytical Methods: >99.0%
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82597-74-8 / (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol

Standard CAS: 82597-74-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
82597-74-8
Multi CAS
Yes
Molecular Formula
C27H44O3
Molecular Weight
416.600000
Exact Mass
416.329045
InChI
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey
GMBQZIIUCVWOCD-NRBCCYJRSA-N

Physical Properties

Melting Point
200 - 201.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
117.72
TPSA
38.69

LogP / Solubility

WLOGP
5.79
MLOGP
5.12
XLogP3
6.5
Consensus LogP
5.8
Log S (ESOL)
-6.07
Class (ESOL)
Insoluble
Log S (Ali)
-7.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.18
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)
-1.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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