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CAS 71431-22-6 Sylvestroside I molecular structure lightbox
CAS RN: 71431-22-6

Sylvestroside I

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  • Product code: starshine_CAS71431-22-6
  • Purity/Analytical Methods: >99.0%
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71431-22-6 / methyl 6-[3-ethenyl-4-(2-hydroxyethyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Standard CAS: 71431-22-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71431-22-6
Multi CAS
Yes
Molecular Formula
C33H48O19
Molecular Weight
748.700000
Exact Mass
748.278979
InChI
InChI=1S/C33H48O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,10-15,18-27,30-42H,1,5-9H2,2-3H3
InChIKey
VSNATUGVSVGFFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.76
Rotatable bonds
12
H-bond acceptors
19
H-bond donors
9
Molar refractivity
167.15
TPSA
290.05

LogP / Solubility

WLOGP
-3.74
MLOGP
-3.23
XLogP3
-2.3
Consensus LogP
-3.09
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

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)
-9.94

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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