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CAS 94443-88-6 BACOPASIDE X molecular structure lightbox
CAS RN: 94443-88-6

BACOPASIDE X

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  • Product code: starshine_CAS94443-88-6
  • Purity/Analytical Methods: >99.0%
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94443-88-6 / (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-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: 94443-88-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94443-88-6
Multi CAS
Yes
Molecular Formula
C46H74O17
Molecular Weight
899.100000
Exact Mass
898.492601
InChI
InChI=1S/C46H74O17/c1-21(2)14-22-15-44(7,55)37-23-8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,6)45(23)19-46(37,63-22)57-20-45)60-40-36(62-38-33(53)31(51)26(17-48)59-38)35(24(49)18-56-40)61-39-34(54)32(52)30(50)25(16-47)58-39/h14,22-40,47-55H,8-13,15-20H2,1-7H3/t22-,23+,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34+,35-,36+,37-,38-,39-,40-,42-,43+,44-,45-,46-/m0/s1
InChIKey
RANQPHKSRUUPKK-GPUGMLHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
17
H-bond donors
9
Molar refractivity
218.83
TPSA
255.91

LogP / Solubility

WLOGP
0.61
MLOGP
0.62
XLogP3
2.2
Consensus LogP
1.14
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
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)
-7.77

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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