CAS RN: 168009-90-3
achyranthoside C
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260124 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS168009-90-3
- Purity/Analytical Methods: >99.0%
168009-90-3 / 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[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]-4-[2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
Basic Information
CAS
168009-90-3
Multi CAS
No
Molecular Formula
C47H72O20
Molecular Weight
957.100000
Exact Mass
956.461695
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C47H72O20/c1-42(2)14-16-47(41(61)67-39-30(53)29(52)28(51)23(19-48)63-39)17-15-45(6)21(22(47)18-42)8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-46(25,45)7)64-40-32(55)34(31(54)35(66-40)37(59)60)65-38(33(56)36(57)58)62-20-27(49)50/h8,22-26,28-35,38-40,48,51-56H,9-20H2,1-7H3,(H,49,50)(H,57,58)(H,59,60)
InChIKey
GNCYMXULNXKROG-UHFFFAOYSA-N
Physical Properties
Melting Point
212 - 214 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
67
Fraction Csp3
0.87
Rotatable bonds
13
H-bond acceptors
17
H-bond donors
10
Molar refractivity
227.97
TPSA
325.96
LogP / Solubility
WLOGP
1.31
MLOGP
1.24
XLogP3
3.4
Consensus LogP
1.98
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
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)
-7.63
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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