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CAS 69686-84-6 3β-[(2,6-Dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-14-oxo-8,15-cyclo-14,15-seco-5β-card-20(22)-enolide molecular structure lightbox
CAS RN: 69686-84-6

3β-[(2,6-Dideoxy-3-O-methyl-β-D-lyxo-hexopyranosyl)oxy]-14-oxo-8,15-cyclo-14,15-seco-5β-card-20(22)-enolide

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 5mg Out of stock 8-10 business days Inquiry
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Batchno.20250314 5mg Out of stock Inquiry
  • Product code: starshine_CAS69686-84-6
  • Purity/Analytical Methods: >99.0%
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69686-84-6 / 3-[6-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

Standard CAS: 69686-84-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69686-84-6
Multi CAS
Yes
Molecular Formula
C30H44O7
Molecular Weight
516.700000
Exact Mass
516.308704
InChI
InChI=1S/C30H44O7/c1-17-26(32)22(34-4)15-25(36-17)37-20-6-9-28(2)19(14-20)5-11-30-12-7-21(18-13-24(31)35-16-18)29(3,27(30)33)10-8-23(28)30/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3
InChIKey
DFDVWAJDFYYBAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.87
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
135.35
TPSA
91.29

LogP / Solubility

WLOGP
4.35
MLOGP
3.86
XLogP3
3.6
Consensus LogP
3.94
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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