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CAS 1258517-60-0 9-O-Ethyldeacetylorientalide molecular structure lightbox
CAS RN: 1258517-60-0

9-O-Ethyldeacetylorientalide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1258517-60-0
  • Purity/Analytical Methods: >99.0%
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1258517-60-0 / [(3aS,4S,5S,6E,10Z,11aR)-5-ethoxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

Standard CAS: 1258517-60-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258517-60-0
Multi CAS
No
Molecular Formula
C21H26O7
Molecular Weight
390.400000
Exact Mass
390.167853
SMILES
CCO[C@@H]/1[C@H]([C@@H]2[C@@H](/C=C(/CC/C=C1/C=O)\CO)OC(=O)C2=C)OC(=O)C(=C)C
InChI
InChI=1S/C21H26O7/c1-5-26-18-15(11-23)8-6-7-14(10-22)9-16-17(13(4)21(25)27-16)19(18)28-20(24)12(2)3/h8-9,11,16-19,22H,2,4-7,10H2,1,3H3/b14-9-,15-8-/t16-,17+,18+,19+/m1/s1
InChIKey
JSCXGQXFCTYXGO-NZZWCAEFSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
101.17
TPSA
99.13

LogP / Solubility

WLOGP
1.81
MLOGP
1.62
XLogP3
1.2
Consensus LogP
1.54
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
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)
-3.81

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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