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CAS 59780-08-4 6beta-Angeloyloxy-1beta,10beta-epoxy-9-oxofuranoeremophilane molecular structure lightbox
CAS RN: 59780-08-4

6beta-Angeloyloxy-1beta,10beta-epoxy-9-oxofuranoeremophilane

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS59780-08-4
  • Purity/Analytical Methods: >99.0%
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59780-08-4 / [(1S,8S,9S,10S,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl] (Z)-2-methylbut-2-enoate

Standard CAS: 59780-08-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59780-08-4
Multi CAS
Yes
Molecular Formula
C20H24O5
Molecular Weight
344.400000
Exact Mass
344.162374
InChI
InChI=1S/C20H24O5/c1-6-10(2)18(22)24-17-14-11(3)9-23-15(14)16(21)20-13(25-20)8-7-12(4)19(17,20)5/h6,9,12-13,17H,7-8H2,1-5H3/b10-6-/t12-,13+,17+,19-,20-/m0/s1
InChIKey
DYUUYSPIUJKIFD-UQORVLBASA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
90.15
TPSA
69.04

LogP / Solubility

WLOGP
3.91
MLOGP
3.46
XLogP3
3.7
Consensus LogP
3.69
Log S (ESOL)
-4.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

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
6.5

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