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CAS 129095-76-7 β-D-Glucopyranosiduronic acid, (3β,4α)-28-(β-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl molecular structure lightbox
CAS RN: 129095-76-7

β-D-Glucopyranosiduronic acid, (3β,4α)-28-(β-D-glucopyranosyloxy)-23-hydroxy-28-oxoolean-12-en-3-yl

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS129095-76-7
  • Purity/Analytical Methods: >99.0%
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129095-76-7 / (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 129095-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129095-76-7
Multi CAS
No
Molecular Formula
C42H66O15
Molecular Weight
811.000000
Exact Mass
810.440171
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI
InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1
InChIKey
RZQHWSDMLZHIRN-ZJDNFKTFSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Fraction Csp3
0.9
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
9
Molar refractivity
199.5
TPSA
253.13

LogP / Solubility

WLOGP
1.38
MLOGP
1.29
XLogP3
3.1
Consensus LogP
1.92
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
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)
-6.69

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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