CAS RN: 144629-84-5
22-Hydroxy-3-oxoolean-12-en-29-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.20260302 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS144629-84-5
- Purity/Analytical Methods: >99.0%
144629-84-5 / (4aR,6aR,6aS,6bR,12aR,14bR)-4-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Basic Information
CAS
144629-84-5
Multi CAS
No
Molecular Formula
C30H46O4
Molecular Weight
470.700000
Exact Mass
470.339610
SMILES
C[C@]12CCC(=O)C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5O)(C)C(=O)O)C)C)C)(C)C
InChI
InChI=1S/C30H46O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-21,23,32H,9-17H2,1-7H3,(H,33,34)/t19-,20?,21-,23?,26?,27-,28+,29-,30-/m1/s1
InChIKey
RUJQEBHXYLCSKV-RKBHPYEFSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
133.07
TPSA
74.6
LogP / Solubility
WLOGP
6.41
MLOGP
5.68
XLogP3
5.8
Consensus LogP
5.96
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.16
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)
-1.04
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
8
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