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CAS 219690-93-4 β-D-Glucopyranoside, (3β,4β,16α)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]- molecular structure lightbox
CAS RN: 219690-93-4

β-D-Glucopyranoside, (3β,4β,16α)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→4)-O-[β-D-glucopyranosyl-(1→6)]-

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Batchno.20250802 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS219690-93-4
  • Purity/Analytical Methods: >99.0%
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219690-93-4 / (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Standard CAS: 219690-93-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
219690-93-4
Multi CAS
No
Molecular Formula
C48H78O18
Molecular Weight
943.100000
Exact Mass
942.518816
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4([C@H]([C@@]3(C)CO)CC[C@@]5([C@@H]4C=CC6=C7CC(CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)C)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C48H78O18/c1-22-31(53)33(55)37(59)41(62-22)66-39-26(19-61-40-36(58)34(56)32(54)25(18-49)63-40)64-42(38(60)35(39)57)65-30-11-12-44(4)27(45(30,5)20-50)10-13-46(6)28(44)9-8-23-24-16-43(2,3)14-15-48(24,21-51)29(52)17-47(23,46)7/h8-9,22,25-42,49-60H,10-21H2,1-7H3/t22-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40+,41-,42-,44-,45+,46+,47+,48+/m0/s1
InChIKey
YYHHNGWWKYBCRQ-CTIIHJDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.92
Rotatable bonds
10
H-bond acceptors
18
H-bond donors
12
Molar refractivity
231.4
TPSA
298.14

LogP / Solubility

WLOGP
-0.5
MLOGP
-0.35
XLogP3
0.4
Consensus LogP
-0.15
Log S (ESOL)
-4.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.58
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)
-8.82

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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