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CAS 127140-69-6 Clarithromycin Impurity H molecular structure lightbox
CAS RN: 127140-69-6

Clarithromycin Impurity H

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Batchno.20251116 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS127140-69-6
  • Purity/Analytical Methods: >99.0%
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127140-69-6 / N-[(2S,3R,4S,6R)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylformamide

Standard CAS: 127140-69-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127140-69-6
Multi CAS
No
Molecular Formula
C38H67NO14
Molecular Weight
761.900000
Exact Mass
761.456156
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=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)O)(C)OC)C)C)O)(C)O
InChI
InChI=1S/C38H67NO14/c1-14-26-38(10,46)31(43)21(4)28(41)19(2)16-37(9,48-13)33(53-35-29(42)25(39(11)18-40)15-20(3)49-35)22(5)30(23(6)34(45)51-26)52-27-17-36(8,47-12)32(44)24(7)50-27/h18-27,29-33,35,42-44,46H,14-17H2,1-13H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
InChIKey
MQUSOKRVLWZDKB-KCBOHYOISA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.92
Rotatable bonds
9
H-bond acceptors
14
H-bond donors
4
Molar refractivity
191.19
TPSA
199.98

LogP / Solubility

WLOGP
1.97
MLOGP
1.8
XLogP3
2.6
Consensus LogP
2.12
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
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)
-5.97

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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