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CAS 175032-97-0 Cefotaxime Impurity F molecular structure lightbox
CAS RN: 175032-97-0

Cefotaxime Impurity F

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Batchno.20250320 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS175032-97-0
  • Purity/Analytical Methods: >99.0%
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175032-97-0 / (6R,7R)-3-[[[4-[(Z)-C-[[(6R,7R)-3-(acetyloxymethyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]-N-methoxycarbonimidoyl]-1,3-thiazol-2-yl]amino]methyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Standard CAS: 175032-97-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
175032-97-0
Multi CAS
No
Molecular Formula
C30H30N10O12S4
Molecular Weight
850.900000
Exact Mass
850.092751
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)NCC4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N\OC)/C6=CSC(=N6)N)SC4)C(=O)O)SC1)C(=O)O
InChI
InChI=1S/C30H30N10O12S4/c1-10(41)52-5-12-7-54-26-18(24(45)40(26)20(12)28(48)49)36-22(43)16(38-51-3)14-9-56-30(34-14)32-4-11-6-53-25-17(23(44)39(25)19(11)27(46)47)35-21(42)15(37-50-2)13-8-55-29(31)33-13/h8-9,17-18,25-26H,4-7H2,1-3H3,(H2,31,33)(H,32,34)(H,35,42)(H,36,43)(H,46,47)(H,48,49)/b37-15-,38-16-/t17-,18-,25-,26-/m1/s1
InChIKey
SCHWIVHZZMAMTP-NCVGIQEBSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
10
Fraction Csp3
0.37
Rotatable bonds
15
H-bond acceptors
20
H-bond donors
6
Molar refractivity
200.22
TPSA
306.73

LogP / Solubility

WLOGP
-0.96
MLOGP
-0.77
XLogP3
-1
Consensus LogP
-0.91
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
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)
-8.6

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
7.5

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