CAS RN: 2231323-99-0
3,4-Dihydroxybenzoyllupeol
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.20250421 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2231323-99-0
- Purity/Analytical Methods: >99.0%
2231323-99-0 / (3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) 3,4-dihydroxybenzoate
Basic Information
CAS
2231323-99-0
Multi CAS
No
Molecular Formula
C37H54O4
Molecular Weight
562.800000
Exact Mass
562.402210
SMILES
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C6=CC(=C(C=C6)O)O)C)C
InChI
InChI=1S/C37H54O4/c1-22(2)24-13-16-34(5)19-20-36(7)25(31(24)34)10-12-29-35(6)17-15-30(33(3,4)28(35)14-18-37(29,36)8)41-32(40)23-9-11-26(38)27(39)21-23/h9,11,21,24-25,28-31,38-39H,1,10,12-20H2,2-8H3/t24-,25+,28-,29+,30-,31+,34+,35-,36+,37+/m0/s1
InChIKey
RLNHEXTWRDXJRW-CAFGHCHISA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
163.62
TPSA
66.76
LogP / Solubility
WLOGP
9.3
MLOGP
8.23
XLogP3
11.4
Consensus LogP
9.64
Log S (ESOL)
-9.1
Class (ESOL)
Insoluble
Log S (Ali)
-10.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.4
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.45
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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