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Screening compounds

Almecillin

Also known as Penicillin O, Almezillin, Cer-O-Cillin

CAS 87-09-2Formula C13H18N2O4S2Molar mass 330.43 g/mol
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Almecillin chemical structure, C13H18N2O4S2, CAS 87-09-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
87-09-2
Formula
C13H18N2O4S2
Molar mass
330.43 g/mol
HS code
294110
Category
Screening compounds

What is Almecillin?

Plain description, key identifiers and synonyms

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.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS number
87-09-2 CAS number cross-checked
Molecular formula
C13H18N2O4S2
UNII
6246WH0S1O
InChIKey
QULKGELYPOJSLP-WCABBAIRSA-N
InChI
InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1
Canonical SMILES
C=CCSCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
Isomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C

Synonyms

  • Penicillin O
  • Almezillin
  • Cer-O-Cillin
  • Almecillina
  • Almecilina
  • Almecilline
  • Almecillinum
  • ((allylthio)methyl) penicillin
  • 4-27-00-05887 (Beilstein Handbook Reference)
  • (2S,5R,6R)-6-(2-(Allylthio)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptan-2-carbonsaeure
  • 3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-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
  • Almecilina (INN-Spanish)
  • Almecilline (INN-French)
  • Almecillinum (INN-Latin)
  • 6beta-[(prop-2-en-1-ylsulfanyl)acetamido]-2,2-dimethylpenam-3alpha-carboxylic acid
  • (2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(prop-2-en-1-ylsulfanyl)acetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2S,5R,6R)-6-{[(allylsulfanyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-
  • (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-(((2-propenylthio)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • 6beta-((prop-2-en-1-ylsulfanyl)acetamido)-2,2-dimethylpenam-3alpha-carboxylic acid
  • (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(((prop-2-en-1-ylsulfanyl)acetyl)amino)-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • (2S,5R,6R)-6-(((allylsulfanyl)acetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • Penicillin AT
  • Allylmercaptomethylpenicillin
Show all 29 synonyms
  • Allylthiomethylpenicillin
  • Allylmercaptomethylpenicillinic acid
  • (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-prop-2-enylsulfanylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{2-[(prop-2-en-1-yl)sulfanyl]acetamido}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
330.43 g/molcalc.
Exact mass
330.0708 Dacalc.
LogP (octanol/water)
0.54calc.
Topological polar surface area
86.71 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
6calc.
Heavy atoms
21calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.62calc.
Formal charge
0calc.
Stereocentres
3calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1CC2SCCN12

O=C1CC2SCCN12

2 rings, 8 atoms, the 4-Thia-1-azabicyclo(3.2.0)heptan-7-one ring system.

103 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Almecillin suppliers

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Almecillin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Roles

  • Penicillium metabolite
  • eukaryotic metabolite
  • fungal metabolite
  • metabolite

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Almecillin is traded under.

HS 2941.10Indicative HS code

Penicillins and their derivatives with a penicillanic acid structure, salts thereof

World exports in 2024
$1.66B
−2.5% vs 2023, imports $1.63B
2019 to 2024
Top exporters
  1. China56.8%
  2. Spain13.1%
  3. India * partner reported7.7%
Top importers
  1. India * partner reported16.4%
  2. Austria9.3%
  3. Brazil5.4%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Almecillin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Almecillin, based on the data on this page

What is Almecillin?

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.

What is the CAS number of Almecillin?

The CAS registry number of Almecillin is 87-09-2.

What is the molecular formula and weight of Almecillin?

The molecular formula of Almecillin is C13H18N2O4S2 and its molar mass is 330.43 g/mol.

What is Almecillin used for?

Known uses and roles of Almecillin include building blocks in research and laboratory, screening compounds in research and laboratory, penicillium metabolite, eukaryotic metabolite, fungal metabolite and 1 more.

Is Almecillin hazardous?

No GHS hazard classification for Almecillin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Almecillin?

Almecillin is usually classified under HS code 294110 (Penicillins and their derivatives with a penicillanic acid structure, salts thereof). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Almecillin?

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What is the price of Almecillin?

Suppliers quote Almecillin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Almecillin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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