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CAS 1405-87-4 Bacitracin molecular structure lightbox
CAS RN: 1405-87-4

Bacitracin

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  • Product code: starshine_CAS1405-87-4
  • Purity/Analytical Methods: >99.0%
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1405-87-4 / (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 1405-87-4 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1405-87-4
Multi CAS
No
Molecular Formula
C66H103N17O16S
Molecular Weight
1422.700000
Exact Mass
1421.748941
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4
InChI
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
InChIKey
CLKOFPXJLQSYAH-ABRJDSQDSA-N

Physical Properties

Melting Point
221 - 225 °C
Physical Description
Solid
Appearance
White to pale buff powder Grayish-white powder
State
Solid
Storage Conditions
Conditions for safe storage, including any incompatibilities: Keep container tightly closed in a dry and well-ventilated place. Recommended storage temperature: 2-8 °C Keep in a dry place. Keep in a dry place.

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
11
Fraction Csp3
0.64
Rotatable bonds
31
H-bond acceptors
19
H-bond donors
17
Molar refractivity
369.3
TPSA
530.87

LogP / Solubility

WLOGP
-1.68
MLOGP
-1.33
XLogP3
-4.1
Consensus LogP
-2.37
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (10.8%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (89.2%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (10.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (10.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H411 (75.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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