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CAS 13127-18-9 ERYTHROMYCIN OXIME molecular structure lightbox
CAS RN: 13127-18-9

ERYTHROMYCIN OXIME

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250610 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong, Guangdong, Chongqing Inquiry
  • Product code: starshine_CAS13127-18-9
  • Purity/Analytical Methods: >99.0%
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13127-18-9 / (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-10-hydroxyimino-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: 13127-18-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13127-18-9
Multi CAS
No
Molecular Formula
C37H68N2O13
Molecular Weight
748.900000
Exact Mass
748.472140
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=NO)[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)C)O)(C)O
InChI
InChI=1S/C37H68N2O13/c1-14-25-37(10,45)30(41)20(4)27(38-46)18(2)16-35(8,44)32(52-34-28(40)24(39(11)12)15-19(3)48-34)21(5)29(22(6)33(43)50-25)51-26-17-36(9,47-13)31(42)23(7)49-26/h18-26,28-32,34,40-42,44-46H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKey
KYTWXIARANQMCA-RWJQBGPGSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.95
Rotatable bonds
7
H-bond acceptors
15
H-bond donors
6
Molar refractivity
190.47
TPSA
209.43

LogP / Solubility

WLOGP
2.05
MLOGP
1.87
XLogP3
3
Consensus LogP
2.31
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
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)
-5.84

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

Safety & Transport

Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501

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