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CAS 103450-87-9 ClarithroMycin 9-OxiMe molecular structure lightbox
CAS RN: 103450-87-9

ClarithroMycin 9-OxiMe

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Batchno.20260606 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS103450-87-9
  • Purity/Analytical Methods: >99.0%
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103450-87-9 / (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

Clarithromycin 9-Oxime | Clarithromycin E-9-Oxime | Clarithromycin oxime

Standard CAS: 103450-87-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103450-87-9
Multi CAS
Yes
Molecular Formula
C38H70N2O13
Molecular Weight
763.000000
Exact Mass
762.487790
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/O)/[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)OC)C)C)O)(C)O
InChI
InChI=1S/C38H70N2O13/c1-15-26-38(10,45)31(42)21(4)28(39-46)19(2)17-37(9,48-14)33(53-35-29(41)25(40(11)12)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45-46H,15-18H2,1-14H3/b39-28+/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
MWBJRTBANFUBOX-SQYJNGITSA-N
Synonyms
Clarithromycin 9-Oxime Clarithromycin E-9-Oxime Clarithromycin oxime (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-10-hydroxyimino-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one Clarithromycin (9Z)-Oxime

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.95
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
5
Molar refractivity
195.26
TPSA
198.43

LogP / Solubility

WLOGP
2.7
MLOGP
2.44
XLogP3
3.4
Consensus LogP
2.85
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-5.46

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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