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CAS 1265908-20-0 8,14-Epoxyergosta-4,22-diene-3,6-dione molecular structure lightbox
CAS RN: 1265908-20-0

8,14-Epoxyergosta-4,22-diene-3,6-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1265908-20-0
  • Purity/Analytical Methods: >99.0%
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1265908-20-0 / (1S,3R,6R,7R,10R,11R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-14,17-dione

Standard CAS: 1265908-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1265908-20-0
Multi CAS
No
Molecular Formula
C28H40O3
Molecular Weight
424.600000
Exact Mass
424.297745
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@]23[C@@]1(CC[C@H]4[C@@]2(O3)CC(=O)C5=CC(=O)CC[C@]45C)C
InChI
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-10-14-28-26(21,6)13-11-24-25(5)12-9-20(29)15-22(25)23(30)16-27(24,28)31-28/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24+,25-,26+,27-,28+/m0/s1
InChIKey
DJVSRKXHTYPLOV-ZNUAOLICSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
122.46
TPSA
46.67

LogP / Solubility

WLOGP
6.07
MLOGP
5.37
XLogP3
5.2
Consensus LogP
5.55
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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