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CAS 2170228-67-6 Eupalinolide O molecular structure lightbox
CAS RN: 2170228-67-6

Eupalinolide O

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250625 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2170228-67-6
  • Purity/Analytical Methods: >99.0%
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2170228-67-6 / [(3aR,4R,6E,9S,10E,11aR)-9-acetyloxy-6-formyl-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

Standard CAS: 2170228-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2170228-67-6
Multi CAS
No
Molecular Formula
C22H26O8
Molecular Weight
418.400000
Exact Mass
418.162768
SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\C[C@@H]1OC(=O)C)/C=O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
InChI
InChI=1S/C22H26O8/c1-12(7-8-23)21(26)29-19-10-16(11-24)5-6-17(28-15(4)25)13(2)9-18-20(19)14(3)22(27)30-18/h5,7,9,11,17-20,23H,3,6,8,10H2,1-2,4H3/b12-7+,13-9+,16-5+/t17-,18+,19+,20-/m0/s1
InChIKey
MAIWERGSXNNKMK-KJXUJBMCSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.45
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
105.92
TPSA
116.2

LogP / Solubility

WLOGP
1.73
MLOGP
1.55
XLogP3
1.1
Consensus LogP
1.46
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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