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CAS 57485-60-6 (13R,22R)-13,14:18,20-Diepoxy-14,18,22-trihydroxy-1-oxo-13,14-secoergosta-2,5,24-trien-26-oic acid 26,22-lactone molecular structure lightbox
CAS RN: 57485-60-6

(13R,22R)-13,14:18,20-Diepoxy-14,18,22-trihydroxy-1-oxo-13,14-secoergosta-2,5,24-trien-26-oic acid 26,22-lactone

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Batchno.20260330 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS57485-60-6
  • Purity/Analytical Methods: >99.0%
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57485-60-6 / 18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-14,20-dihydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-8,10-dien-6-one

Standard CAS: 57485-60-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57485-60-6
Multi CAS
Yes
Molecular Formula
C28H36O7
Molecular Weight
484.600000
Exact Mass
484.246103
InChI
InChI=1S/C28H36O7/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,35-28)24(31)34-26/h5-6,8,18-20,22,24,31-32H,7,9-14H2,1-4H3
InChIKey
KCDDRMMSSUETPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
2
Molar refractivity
125.64
TPSA
102.29

LogP / Solubility

WLOGP
3.49
MLOGP
3.11
XLogP3
2.2
Consensus LogP
2.93
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.83
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
Yes
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

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

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