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CAS 18749-71-8 Sitosteryl (6′-O-palmitoyl)-3-β-D-glucopyranoside molecular structure lightbox
CAS RN: 18749-71-8

Sitosteryl (6′-O-palmitoyl)-3-β-D-glucopyranoside

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18749-71-8
  • Purity/Analytical Methods: >99.0%
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18749-71-8 / [(2R,3S,4S,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate

Standard CAS: 18749-71-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18749-71-8
Multi CAS
No
Molecular Formula
C51H90O7
Molecular Weight
815.300000
Exact Mass
814.668655
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O
InChI
InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
InChIKey
JCLYMCVRBRHEHI-TWDDPRSNSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
0.94
Rotatable bonds
24
H-bond acceptors
7
H-bond donors
3
Molar refractivity
235.04
TPSA
105.45

LogP / Solubility

WLOGP
11.88
MLOGP
10.53
XLogP3
15.1
Consensus LogP
12.5
Log S (ESOL)
-10.8
Class (ESOL)
Insoluble
Log S (Ali)
-14.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.7
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
Yes
Log Kp (skin permeation)
0.74

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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