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CAS 1402067-83-7 Eupalinolide H molecular structure lightbox
CAS RN: 1402067-83-7

Eupalinolide H

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251220 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1402067-83-7
  • Purity/Analytical Methods: >99.0%
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1402067-83-7 / [(3aR,4R,6E,9R,10Z,11aR)-9-acetyloxy-6-(hydroxymethyl)-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: 1402067-83-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1402067-83-7
Multi CAS
No
Molecular Formula
C22H28O8
Molecular Weight
420.500000
Exact Mass
420.178418
SMILES
C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C(=C\C[C@H]1OC(=O)C)/CO)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
InChI
InChI=1S/C22H28O8/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/h5,7,9,17-20,23-24H,3,6,8,10-11H2,1-2,4H3/b12-7+,13-9-,16-5+/t17-,18-,19-,20+/m1/s1
InChIKey
INXZZSZBRLXKNT-HXFHGLJUSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
106.95
TPSA
119.36

LogP / Solubility

WLOGP
1.53
MLOGP
1.37
XLogP3
0.6
Consensus LogP
1.17
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
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)
-4.2

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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