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CAS 2189-80-2 taraxerol acetate molecular structure lightbox
CAS RN: 2189-80-2

taraxerol acetate

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 10mg In stock Shanghai Inquiry
Batchno.20250105 1mg In stock Shanghai Inquiry
Batchno.20250719 25mg In stock Shanghai Inquiry
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Batchno.20250306 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS2189-80-2
  • Purity/Analytical Methods: >99.0%
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2189-80-2 / [(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate

Standard CAS: 2189-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2189-80-2
Multi CAS
No
Molecular Formula
C32H52O2
Molecular Weight
468.800000
Exact Mass
468.396731
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C)C
InChI
InChI=1S/C32H52O2/c1-21(33)34-26-13-17-30(7)22(28(26,4)5)11-15-31(8)23-10-14-29(6)19-18-27(2,3)20-25(29)32(23,9)16-12-24(30)31/h10,22,24-26H,11-20H2,1-9H3/t22-,24+,25+,26-,29-,30-,31-,32+/m0/s1
InChIKey
YWJGYBXHXATAQY-BOTWUFHUSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
140.27
TPSA
26.3

LogP / Solubility

WLOGP
8.74
MLOGP
7.72
XLogP3
9.9
Consensus LogP
8.79
Log S (ESOL)
-8.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.08
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)
0.63

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
7.5

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