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CAS 91653-50-8 glucopyranosyl-(1-3)-deltonin molecular structure lightbox
CAS RN: 91653-50-8

glucopyranosyl-(1-3)-deltonin

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  • Product code: starshine_CAS91653-50-8
  • Purity/Analytical Methods: >99.0%
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91653-50-8 / 2-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 91653-50-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91653-50-8
Multi CAS
Yes
Molecular Formula
C51H82O22
Molecular Weight
1047.200000
Exact Mass
1046.529774
InChI
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41-,42-,43+,44-,45+,46+,47+,48-,49+,50+,51-/m1/s1
InChIKey
XJOTXMLDNWCDRH-HAUZKCKMSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.96
Rotatable bonds
11
H-bond acceptors
22
H-bond donors
12
Molar refractivity
246.82
TPSA
335.06

LogP / Solubility

WLOGP
-1.96
MLOGP
-1.62
XLogP3
-0.8
Consensus LogP
-1.46
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.16
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)
-10.5

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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