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CAS 78229-03-5 (3β,25R)-26-(β-D-Glucopyranosyloxy)furosta-5,20(22)-dien-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside molecular structure lightbox
CAS RN: 78229-03-5

(3β,25R)-26-(β-D-Glucopyranosyloxy)furosta-5,20(22)-dien-3-yl 2-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250220 5mg Out of stock 30 business days Inquiry
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Batchno.20260115 5mg Out of stock Inquiry
  • Product code: starshine_CAS78229-03-5
  • Purity/Analytical Methods: >99.0%
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78229-03-5 / (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 78229-03-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
78229-03-5
Multi CAS
No
Molecular Formula
C45H72O17
Molecular Weight
885.000000
Exact Mass
884.476951
InChI
InChI=1S/C45H72O17/c1-19(18-56-41-38(54)36(52)33(49)29(16-46)60-41)6-9-27-20(2)31-28(59-27)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)58-43-40(37(53)34(50)30(17-47)61-43)62-42-39(55)35(51)32(48)21(3)57-42/h7,19,21,23-26,28-43,46-55H,6,8-18H2,1-5H3/t19-,21+,23+,24-,25+,26+,28+,29-,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1
InChIKey
BCJUWEDZWVPSML-YRAVHJRXSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Fraction Csp3
0.91
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
10
Molar refractivity
216.13
TPSA
266.91

LogP / Solubility

WLOGP
0.12
MLOGP
0.19
XLogP3
0.6
Consensus LogP
0.3
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
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)
-8.04

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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