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CAS 153832-38-3 Ertapenem Disodium molecular structure lightbox
CAS RN: 153832-38-3

Ertapenem Disodium

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251023 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS153832-38-3
  • Purity/Analytical Methods: >99.0%
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153832-38-3 / disodium;(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxylatophenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Standard CAS: 153832-38-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
153832-38-3
Multi CAS
No
Molecular Formula
C22H23N3Na2O7S
Molecular Weight
519.500000
Exact Mass
519.105210
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)[O-])C(=O)[O-])[C@@H](C)O.[Na+].[Na+]
InChI
InChI=1S/C22H25N3O7S.2Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);;/q;2*+1/p-2/t9-,10-,13+,14+,15-,16-;;/m1../s1
InChIKey
KMVRATCHVMUJHM-SHZCTIMHSA-L

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
3
Molar refractivity
114.19
TPSA
161.93

LogP / Solubility

WLOGP
-7.72
MLOGP
-6.76
XLogP3
-7.72
Consensus LogP
-7.4
Log S (ESOL)
2.14
Class (ESOL)
Highly soluble
Log S (Ali)
1.75
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.53
Class (SILICOS-IT)
Highly soluble

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)
-11.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P233, P260, P271, P273, P284, P304+P340, P342+P316, P391, P403, and P501

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