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CAS 18326-06-2 2-Acetoxy-3-deacetoxycaesaldekarin E molecular structure lightbox
CAS RN: 18326-06-2

2-Acetoxy-3-deacetoxycaesaldekarin E

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260527 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS18326-06-2
  • Purity/Analytical Methods: >99.0%
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18326-06-2 / [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate

Standard CAS: 18326-06-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18326-06-2
Multi CAS
No
Molecular Formula
C24H30O6
Molecular Weight
414.500000
Exact Mass
414.204239
SMILES
CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O
InChI
InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1
InChIKey
FETPRYGDJQBBEF-HIGZBPRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
111.08
TPSA
85.97

LogP / Solubility

WLOGP
3.97
MLOGP
3.52
XLogP3
4.1
Consensus LogP
3.86
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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