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CAS 612069-31-5 3′-N-DesMethyl-3′-N-tosyl AzithroMycin molecular structure lightbox
CAS RN: 612069-31-5

3′-N-DesMethyl-3′-N-tosyl AzithroMycin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS612069-31-5
  • Purity/Analytical Methods: >99.0%
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612069-31-5 / N-[(2S,3R,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N,4-dimethylbenzenesulfonamide

Standard CAS: 612069-31-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
612069-31-5
Multi CAS
Yes
Molecular Formula
C44H76N2O14S
Molecular Weight
889.100000
Exact Mass
888.501726
InChI
InChI=1S/C44H76N2O14S/c1-15-33-44(11,52)37(48)29(7)45(12)23-25(3)21-42(9,51)39(27(5)36(28(6)40(50)58-33)59-34-22-43(10,55-14)38(49)30(8)57-34)60-41-35(47)32(20-26(4)56-41)46(13)61(53,54)31-18-16-24(2)17-19-31/h16-19,25-30,32-39,41,47-49,51-52H,15,20-23H2,1-14H3/t25-,26-,27+,28-,29-,30+,32+,33-,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1
InChIKey
PAZSFKCLSYSRGC-XOZZEHTCSA-N

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
6
Fraction Csp3
0.84
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
5
Molar refractivity
226.62
TPSA
214.22

LogP / Solubility

WLOGP
2.97
MLOGP
2.69
XLogP3
5.2
Consensus LogP
3.62
Log S (ESOL)
-6.7
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.04

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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