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CAS 108525-39-9 Eupahualin C molecular structure lightbox
CAS RN: 108525-39-9

Eupahualin C

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Batchno.20250920 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS108525-39-9
  • Purity/Analytical Methods: >99.0%
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108525-39-9 / [(3aR,4R,6E,10E,11aR)-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

Eupahualin C | [(3aR,4R,6E,10E,11aR)-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 | orb1681370

Standard CAS: 108525-39-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108525-39-9
Multi CAS
Yes
Molecular Formula
C20H24O6
Molecular Weight
360.400000
Exact Mass
360.157288
SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C=O)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
InChI
InChI=1S/C20H24O6/c1-12-5-4-6-15(11-22)10-17(25-19(23)13(2)7-8-21)18-14(3)20(24)26-16(18)9-12/h6-7,9,11,16-18,21H,3-5,8,10H2,1-2H3/b12-9+,13-7+,15-6+/t16-,17-,18+/m1/s1
InChIKey
FAOCYDOPXMGUET-OSTFJODSSA-N
Synonyms
Eupahualin C [(3aR,4R,6E,10E,11aR)-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 orb1681370 HY-N10073 CS-0255442

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
94.99
TPSA
89.9

LogP / Solubility

WLOGP
2.19
MLOGP
1.95
XLogP3
1.6
Consensus LogP
1.91
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
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)
-3.36

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
5.5

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