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CAS 26116-56-3 (9S)-9-Amino-9-deoxoerythromycin molecular structure lightbox
CAS RN: 26116-56-3

(9S)-9-Amino-9-deoxoerythromycin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26116-56-3
  • Purity/Analytical Methods: >99.0%
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26116-56-3 / (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-10-amino-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Standard CAS: 26116-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26116-56-3
Multi CAS
No
Molecular Formula
C37H70N2O12
Molecular Weight
735.000000
Exact Mass
734.492876
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O
InChI
InChI=1S/C37H70N2O12/c1-14-25-37(10,45)30(41)20(4)27(38)18(2)16-35(8,44)32(51-34-28(40)24(39(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-32,34,40-42,44-45H,14-17,38H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
XCLJRCAJSCMIND-JCTYMORFSA-N

Computed Properties

Structural Parameters

Heavy atom count
51
Fraction Csp3
0.97
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
6
Molar refractivity
189.23
TPSA
202.86

LogP / Solubility

WLOGP
1.54
MLOGP
1.42
XLogP3
3.5
Consensus LogP
2.15
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
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
No
Log Kp (skin permeation)
-6.11

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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