CAS RN: 112649-48-6
BR-Xanthone A
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.20250528 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS112649-48-6
- Purity/Analytical Methods: >99.0%
112649-48-6 / 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
BR-xanthone A | 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one | 10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
Basic Information
CAS
112649-48-6
Multi CAS
No
Molecular Formula
C23H24O6
Molecular Weight
396.400000
Exact Mass
396.157288
SMILES
CC1(CCC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C5=C4CCC(O5)(C)C)O)C
InChI
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3
InChIKey
QFURCBFEIGTKCW-UHFFFAOYSA-N
Synonyms
BR-xanthone A
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,9,11,14,16(21)-hexaen-2-one
10,22-dihydroxy-7,7,18,18-tetramethyl-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3(12),4(9),10,14,16(21)-hexaen-2-one
Physical Properties
Melting Point
181 - 182 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
14
Fraction Csp3
0.43
H-bond acceptors
6
H-bond donors
2
Molar refractivity
109.38
TPSA
89.13
LogP / Solubility
WLOGP
4.56
MLOGP
4.04
XLogP3
4.8
Consensus LogP
4.47
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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