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CAS 137330-13-3 Tilmicosin phosphate molecular structure lightbox
CAS RN: 137330-13-3

Tilmicosin phosphate

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Batchno.20260217 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS137330-13-3
  • Purity/Analytical Methods: >99.0%
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137330-13-3 / (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;phosphoric acid

Standard CAS: 137330-13-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137330-13-3
Multi CAS
No
Molecular Formula
C46H83N2O17P
Molecular Weight
967.100000
Exact Mass
966.542936
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)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC.OP(=O)(O)O
InChI
InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)/b15-14+,25-19+;/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-;/m1./s1
InChIKey
NESIVXZOSKKUDP-ARVJLQODSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.87
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
7
Molar refractivity
243.47
TPSA
263.91

LogP / Solubility

WLOGP
2.41
MLOGP
2.22
XLogP3
2.41
Consensus LogP
2.35
Log S (ESOL)
-6.56
Class (ESOL)
Insoluble
Log S (Ali)
-9.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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)
-6.91

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 Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (98.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361 (90.9%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H373 (95.5%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (90.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P260, P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P318, P319, P330, P337+P317, P391, P405, and P501

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