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CAS 5297-05-2 digoxigenin-bis(digitoxoside) molecular structure lightbox
CAS RN: 5297-05-2

digoxigenin-bis(digitoxoside)

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  • Product code: starshine_CAS5297-05-2
  • Purity/Analytical Methods: >99.0%
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5297-05-2 / 3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Standard CAS: 5297-05-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5297-05-2
Multi CAS
Yes
Molecular Formula
C35H54O11
Molecular Weight
650.800000
Exact Mass
650.366613
InChI
InChI=1S/C35H54O11/c1-17-31(40)25(36)14-30(43-17)46-32-18(2)44-29(15-26(32)37)45-21-7-9-33(3)20(12-21)5-6-23-24(33)13-27(38)34(4)22(8-10-35(23,34)41)19-11-28(39)42-16-19/h11,17-18,20-27,29-32,36-38,40-41H,5-10,12-16H2,1-4H3/t17-,18-,20-,21+,22-,23-,24+,25+,26+,27-,29+,30+,31-,32-,33+,34+,35+/m1/s1
InChIKey
NTSBMKIZRSBFTA-AIDOXSFESA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.91
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
5
Molar refractivity
162.78
TPSA
164.37

LogP / Solubility

WLOGP
2.34
MLOGP
2.11
XLogP3
1.2
Consensus LogP
1.88
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.43
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
No
Log Kp (skin permeation)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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