CAS RN: 1217268-14-8
3β-Vanilloyloxy-21β,29-dihydroxyserrat-14-en-24-oic 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.20260220 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1217268-14-8
- Purity/Analytical Methods: >99.0%
1217268-14-8 / (3S,6R,7R,8S,11R,12S,15S,16R,19R,20S,21R)-19-hydroxy-8-(4-hydroxy-3-methoxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
Basic Information
CAS
1217268-14-8
Multi CAS
No
Molecular Formula
C38H54O8
Molecular Weight
638.800000
Exact Mass
638.381869
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)OC(=O)C6=CC(=C(C=C6)O)OC)C
InChI
InChI=1S/C38H54O8/c1-34-16-13-29-36(3,18-15-31(38(29,5)33(43)44)46-32(42)22-7-10-25(40)26(19-22)45-6)27(34)12-9-24-23(20-34)8-11-28-35(24,2)17-14-30(41)37(28,4)21-39/h7-8,10,19,24,27-31,39-41H,9,11-18,20-21H2,1-6H3,(H,43,44)/t24-,27-,28+,29+,30+,31-,34-,35+,36+,37+,38+/m0/s1
InChIKey
YYODNZBAUQJYJL-YAAKAUJRSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.74
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
173.34
TPSA
133.52
LogP / Solubility
WLOGP
6.76
MLOGP
6
XLogP3
7.4
Consensus LogP
6.72
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.02
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)
-1.82
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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