CAS RN: 260393-05-3
Zamanic 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.20250127 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS260393-05-3
- Purity/Analytical Methods: >99.0%
260393-05-3 / (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Basic Information
CAS
260393-05-3
Multi CAS
No
Molecular Formula
C39H54O6
Molecular Weight
618.800000
Exact Mass
618.392039
SMILES
C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O
InChI
InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1
InChIKey
KZEFHUMSFIGJBU-BFDBMYDBSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
175.04
TPSA
104.06
LogP / Solubility
WLOGP
8.03
MLOGP
7.12
XLogP3
8.2
Consensus LogP
7.78
Log S (ESOL)
-8.51
Class (ESOL)
Insoluble
Log S (Ali)
-10.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.95
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
Yes
Log Kp (skin permeation)
-0.79
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
10
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