CAS RN: 1159579-45-9
Alstonic acid B
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.20251017 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1159579-45-9
- Purity/Analytical Methods: >99.0%
1159579-45-9 / 2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid
Alstonic acid B | 2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid | Alstonate b
Basic Information
CAS
1159579-45-9
Multi CAS
Yes
Molecular Formula
C30H46O3
Molecular Weight
454.700000
Exact Mass
454.344695
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@]45C3=CC[C@H]([C@]4(C)CC(=O)O)C(C5=O)(C)C)C)C)C
InChI
InChI=1S/C30H46O3/c1-18(2)19-9-10-21-26(19,5)13-14-28(7)22-12-11-20-25(3,4)24(33)30(22,16-15-27(21,28)6)29(20,8)17-23(31)32/h12,18-21H,9-11,13-17H2,1-8H3,(H,31,32)/t19-,20+,21-,26-,27+,28-,29+,30-/m1/s1
InChIKey
WPCBXRKYKJHHMS-ALFWALAGSA-N
Synonyms
Alstonic acid B
2-[(1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo[14.2.1.01,13.04,12.05,9]nonadec-13-enyl]acetic acid
Alstonate b
2-((1R,4S,5R,8R,9R,12S,16R,19S)-4,9,12,17,17,19-hexamethyl-18-oxo-8-propan-2-yl-19-pentacyclo(14.2.1.01,13.04,12.05,9)nonadec-13-enyl)acetic acid
RefChem:111457
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.61
TPSA
54.37
LogP / Solubility
WLOGP
7.3
MLOGP
6.45
XLogP3
7.4
Consensus LogP
7.05
Log S (ESOL)
-7.06
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.03
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)
-0.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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