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Almecillin

Almecillin structure

CAS No:
87-09-2
Formula:
C13H18N2O4S2
Chemical Name:
Almecillin
Synonyms:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[2-(2-propenylthio)acetyl]amino]-,(2S,5R,6R)-;Penicillin O;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-,[2S-(2α,5α,6β)]-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[2-(allylthio)acetamido]-3,3-dimethyl-7-oxo-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,3,3-dimethyl-7-oxo-6-[[(2-propenylthio)acetyl]amino]-,(2S,5R,6R)-;(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[[2-(2-propenylthio)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;Allylmercaptomethylpenicillin;Allylthiomethylpenicillin;Almecillin;Cer-O-Cillin;Penicillin AT;Penicillin,[(2-propenylthio)methyl]-;Allylmercaptomethylpenicillinic acid;Allomercaptomethylpenicillin;95866-81-2;856653-53-7
Categories:
Active Pharmaceutical Ingredients > Antibiotics

Description

ChEBI: A penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum.

Penicillin O is a penicillin where the side-chain N-acyl group is specified as allylmercaptoacetyl. Antibiotic isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite.

Almecillin Basic Attributes

Molecular Weight：

330.427

Exact Mass：

330.42

UNII：

6246WH0S1O

DSSTox ID：

DTXSID50236034

Characteristics

PSA：

137

XLogP3：

0.86610

Density：

1.41g/cm3

Boiling Point：

629.8ºC at 760 mmHg

Flash Point：

334.7ºC

Refractive Index：

1.631

Toxicity：

Brain-mouse LD50: 45mg/kg; Brain-rabbit LD50: 5.610mg/kg

Flammability characteristics：

Flammable; burning produces toxic nitrogen oxides and sulfur oxide fumes

Safety Information

Storage features：

Treasury is ventilated, low temperature and dry; stored separately from food materials

Toxicity

Toxicity class：

highly toxic

Computed Properties

Molecular Weight:330.4
XLogP3:1.8
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:6
Exact Mass:330.07079941
Monoisotopic Mass:330.07079941
Topological Polar Surface Area:137
Heavy Atom Count:21
Complexity:495
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes