CAS RN: 127970-62-1
24(31)-Dehydrocarboxyacetylquercinic acid
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.20260520 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS127970-62-1
- Purity/Analytical Methods: >99.0%
127970-62-1 / 6-[3-(2-carboxyacetyl)oxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoic acid
Basic Information
CAS
127970-62-1
Multi CAS
No
Molecular Formula
C34H50O7
Molecular Weight
570.800000
Exact Mass
570.355654
SMILES
CC(CC(=O)C(=C)C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)CC(=O)O)C)C)C
InChI
InChI=1S/C34H50O7/c1-19(17-25(35)20(2)21(3)30(39)40)22-11-15-34(8)24-9-10-26-31(4,5)27(41-29(38)18-28(36)37)13-14-32(26,6)23(24)12-16-33(22,34)7/h19,21-22,26-27H,2,9-18H2,1,3-8H3,(H,36,37)(H,39,40)
InChIKey
LJDYIANNVNRBHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Fraction Csp3
0.76
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
155.9
TPSA
117.97
LogP / Solubility
WLOGP
6.99
MLOGP
6.2
XLogP3
7
Consensus LogP
6.73
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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- CAS RN: 127979-76-4
- Product Code: SSC-035328
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