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CAS 115074-43-6 MUPIROCIN CALCIUM, REFERENCE SPECTRUM EP STANDARD molecular structure lightbox
CAS RN: 115074-43-6

MUPIROCIN CALCIUM, REFERENCE SPECTRUM EP STANDARD

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS115074-43-6
  • Purity/Analytical Methods: >99.0%
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115074-43-6 / calcium;bis(9-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate);dihydrate

Standard CAS: 115074-43-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115074-43-6
Multi CAS
Yes
Molecular Formula
C52H90CaO20
Molecular Weight
1075.300000
Exact Mass
1074.565136
SMILES
C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.O.O.[Ca+2]
InChI
InChI=1S/2C26H44O9.Ca.2H2O/c2*1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;;/h2*13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;2*1H2/q;;+2;;/p-2/b2*16-13+;;;/t2*17-,18-,19-,20-,21-,24+,25-,26-;;;/m00.../s1
InChIKey
DDHVILIIHBIMQU-YJGQQKNPSA-L

Computed Properties

Structural Parameters

Heavy atom count
73
Fraction Csp3
0.85
Rotatable bonds
32
H-bond acceptors
18
H-bond donors
6
Molar refractivity
265.03
TPSA
360.76

LogP / Solubility

WLOGP
0.49
MLOGP
0.53
XLogP3
0.49
Consensus LogP
0.5
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.89
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)
-8.94

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
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501

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