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CAS 1401-69-0 Tylosin molecular structure lightbox
CAS RN: 1401-69-0

Tylosin

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  • Product code: starshine_CAS1401-69-0
  • Purity/Analytical Methods: >99.0%
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1401-69-0 / 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

Standard CAS: 1401-69-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1401-69-0
Multi CAS
No
Molecular Formula
C46H77NO17
Molecular Weight
916.100000
Exact Mass
915.519150
SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
InChI
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
InChIKey
WBPYTXDJUQJLPQ-VMXQISHHSA-N

Physical Properties

Melting Point
128-132 °C
Physical Description
Solid; [Merck Index] White to buff-colored powder with a mild musty odor
Appearance
Crystals from water
State
Solid
Storage Conditions
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Keep in a dry place. Keep in a dry place. Store at room temperature 25 °C ( 77 °F). Excursions permitted to 40 °C. Avoid Moisture.

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.85
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
5
Molar refractivity
230.34
TPSA
238.67

LogP / Solubility

WLOGP
1.83
MLOGP
1.7
XLogP3
1
Consensus LogP
1.51
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.7
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)
-7.01

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)
Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H317 (98.7%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (44%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H330 (37.3%): Fatal if inhaled [Danger Acute toxicity, inhalation] H334 (61.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H351 (37.3%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P320, P321, P333+P317, P337+P317, P342+P316, P362+P364, P391, P403, P403+P233, P405, and P501 P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, and P501

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