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CAS 1264-62-6 Erythromycin ethylsuccinate molecular structure lightbox
CAS RN: 1264-62-6

Erythromycin ethylsuccinate

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  • Product code: starshine_CAS1264-62-6
  • Purity/Analytical Methods: >99.0%
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1264-62-6 / 4-O-[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-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-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate

Standard CAS: 1264-62-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1264-62-6
Multi CAS
No
Molecular Formula
C43H75NO16
Molecular Weight
862.100000
Exact Mass
861.508585
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)OC(=O)CCC(=O)OCC)(C)O)C)C)O)(C)O
InChI
InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1
InChIKey
NSYZCCDSJNWWJL-YXOIYICCSA-N

Physical Properties

Appearance
WHITE OR SLIGHTLY YELLOW, CRYSTALLINE POWDER
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.91
Rotatable bonds
12
H-bond acceptors
17
H-bond donors
4
Molar refractivity
216
TPSA
226.28

LogP / Solubility

WLOGP
2.68
MLOGP
2.44
XLogP3
3.4
Consensus LogP
2.84
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.93
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)
-6.08

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)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H317 (29.9%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (71.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (29.9%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P351+P338, P321, P333+P317, P337+P317, P342+P316, P362+P364, P403, and P501

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