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CAS 620592-16-7 Bacopaside V molecular structure lightbox
CAS RN: 620592-16-7

Bacopaside V

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS620592-16-7
  • Purity/Analytical Methods: >99.0%
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620592-16-7 / (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 620592-16-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
620592-16-7
Multi CAS
Yes
Molecular Formula
C41H66O13
Molecular Weight
767.000000
Exact Mass
766.450342
InChI
InChI=1S/C41H66O13/c1-20(2)14-21-16-50-41-18-40(19-51-41)22(33(41)39(21,7)48)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)53-34-31(47)32(23(43)17-49-34)54-35-30(46)29(45)28(44)24(15-42)52-35/h14,21-35,42-48H,8-13,15-19H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+,35+,37+,38-,39+,40+,41-/m1/s1
InChIKey
RJDSARTZFIBDAR-HYXREVLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Fraction Csp3
0.95
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
7
Molar refractivity
192.2
TPSA
196.99

LogP / Solubility

WLOGP
2.14
MLOGP
1.95
XLogP3
3.1
Consensus LogP
2.4
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.14
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)
-5.88

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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