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CAS 1324005-51-7 β-D-Glucopyranoside,(3β,6α,16β,20R,24S)-3-[(3,4-di-O-acetyl-β-D-xylopyranosyl)oxy]-20, 24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl molecular structure lightbox
CAS RN: 1324005-51-7

β-D-Glucopyranoside,(3β,6α,16β,20R,24S)-3-[(3,4-di-O-acetyl-β-D-xylopyranosyl)oxy]-20, 24-epoxy-16,25-dihydroxy-9,19-cyclolanostan-6-yl

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250105 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1324005-51-7
  • Purity/Analytical Methods: >99.0%
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1324005-51-7 / [(3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

Standard CAS: 1324005-51-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1324005-51-7
Multi CAS
No
Molecular Formula
C45H72O16
Molecular Weight
869.000000
Exact Mass
868.482036
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)O)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C
InChI
InChI=1S/C45H72O16/c1-21(47)56-26-19-55-37(33(53)34(26)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-24(36(45)39(28,3)4)58-38-32(52)31(51)30(50)25(18-46)59-38/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,41+,42-,43+,44-,45+/m0/s1
InChIKey
LRWUZSAOXSUTCO-PUOIOBHHSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
16
H-bond donors
7
Molar refractivity
212.83
TPSA
240.36

LogP / Solubility

WLOGP
1.87
MLOGP
1.72
XLogP3
2.4
Consensus LogP
2
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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)
-6.7

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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