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CAS 56283-74-0 Monensin, 16-deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)- molecular structure lightbox
CAS RN: 56283-74-0

Monensin, 16-deethyl-3-O-demethyl-16-methyl-3-O-(1-oxopropyl)-

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Batchno.20250722 5mg In stock Inquiry
  • Product code: starshine_CAS56283-74-0
  • Purity/Analytical Methods: >99.0%
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56283-74-0 / 4-[7-hydroxy-2-[5-[5-[6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2-methyl-3-propanoyloxypentanoic acid

Standard CAS: 56283-74-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56283-74-0
Multi CAS
Yes
Molecular Formula
C37H62O12
Molecular Weight
698.900000
Exact Mass
698.424127
InChI
InChI=1S/C37H62O12/c1-10-28(40)45-30(24(7)33(41)42)23(6)31-22(5)25(39)17-36(47-31)14-13-34(8,49-36)27-11-12-35(9,46-27)32-20(3)16-26(44-32)29-19(2)15-21(4)37(43,18-38)48-29/h19-27,29-32,38-39,43H,10-18H2,1-9H3,(H,41,42)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,29-,30+,31-,32+,34-,35-,36+,37-/m0/s1
InChIKey
ZNBNBTIDJSKEAM-NISBWGIBSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Fraction Csp3
0.95
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
4
Molar refractivity
177.06
TPSA
170.44

LogP / Solubility

WLOGP
4.19
MLOGP
3.75
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-6.15
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.88
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
Yes
Log Kp (skin permeation)
-4.01

Drug-likeness / Medicinal Chemistry

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

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