![CAS 118441-84-2 11-Oxo-3β-[[2-O-(6-oxo-β-D-glucopyranosyl)-6-oxo-β-D-glucopyranosyl]oxy]-24-hydroxyolean-12-en-30-oic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/118441-84-2.gif)
CAS RN: 118441-84-2
11-Oxo-3β-[[2-O-(6-oxo-β-D-glucopyranosyl)-6-oxo-β-D-glucopyranosyl]oxy]-24-hydroxyolean-12-en-30-oic acid
- Product code: SSC-018207
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
118441-84-2 / (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Licoricesaponin G2 | Licorice-saponin G2 | 24-Hydroxyglycyrrhizin
Basic Information
CAS
118441-84-2
Multi CAS
Yes
Molecular Formula
C42H62O17
Molecular Weight
838.900000
Exact Mass
838.398701
SMILES
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
InChI
InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,37+,38-,39-,40+,41+,42+/m0/s1
InChIKey
WBQVRPYEEYUEBQ-OJVDLISWSA-N
Synonyms
Licoricesaponin G2
Licorice-saponin G2
24-Hydroxyglycyrrhizin
Saponin G2, from licorice
UNII-3TOQ2I088A
Computed Properties
Structural Parameters
Heavy atom count
59
Fraction Csp3
0.86
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
9
Molar refractivity
200.85
TPSA
287.27
LogP / Solubility
WLOGP
1.22
MLOGP
1.15
XLogP3
2.5
Consensus LogP
1.62
Log S (ESOL)
-5.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
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)
-6.97
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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