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CAS 55721-31-8 Salinomycin molecular structure lightbox
CAS RN: 55721-31-8

Salinomycin

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250503 25mg / 50mg / 100mg / 250mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS55721-31-8
  • Purity/Analytical Methods: >99.0%
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55721-31-8 / sodium;(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate;hydrate

Standard CAS: 55721-31-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55721-31-8
Multi CAS
Yes
Molecular Formula
C42H71NAO12
Molecular Weight
791.000000
Exact Mass
790.484322
InChI
InChI=1S/C42H70O11.Na/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33;/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47);/q;+1/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-;/m0./s1
InChIKey
YPZYGIQXBGHDBH-UZHRAPRISA-M

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.9
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
3
Molar refractivity
199.63
TPSA
195.54

LogP / Solubility

WLOGP
1.03
MLOGP
0.98
XLogP3
1.03
Consensus LogP
1.01
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.81

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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