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Heterocyclic compounds

Albacillin

CAS 8025-50-1Formula C47H54N4O15SMolar mass 947.03 g/mol
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Albacillin chemical structure, C47H54N4O15S, CAS 8025-50-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
8025-50-1
Formula
C47H54N4O15S
Molar mass
947.03 g/mol
HS code
293220
Category
Heterocyclic compounds

What is Albacillin?

Plain description, key identifiers and synonyms

Albacillin is a chemical substance with the molecular formula C47H54N4O15S and a molar mass of 947.03 g/mol. Its CAS registry number is 8025-50-1. The IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, [(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CAS number
8025-50-1
Molecular formula
C47H54N4O15S
InChIKey
AONWBJZFHPBFFC-VKVICDDKSA-N
InChI
InChI=1S/C31H36N2O11.C16H18N2O4S/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t23-,25+,26-,29-;11-,12+,14-/m11/s1
Canonical SMILES
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O.COC1C(OC(N)=O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
Isomeric SMILES
CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C

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
947.03 g/molcalc.
Exact mass
946.3306 Dacalc.
LogP (octanol/water)
4.49calc.
Topological polar surface area
286.7 Ųcalc.
Hydrogen bond donors
7calc.
Hydrogen bond acceptors
15calc.
Rotatable bonds
12calc.
Heavy atoms
67calc.
Rings
7calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.4calc.
Formal charge
0calc.
Stereocentres
7calc.
Components
2calc.
Lipinski rule of five
Fails (3 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=C(Nc1cc2ccc(OC3CCCCO3)cc2oc1=O)c1ccccc1

O=C(Nc1cc2ccc(OC3CCCCO3)cc2oc1=O)c1ccccc1

4 rings, 27 atoms.

24 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.

Albacillin suppliers

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Albacillin 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

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Albacillin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Albacillin?

Albacillin is a chemical substance with the molecular formula C47H54N4O15S and a molar mass of 947.03 g/mol. Its CAS registry number is 8025-50-1.

What is the CAS number of Albacillin?

The CAS registry number of Albacillin is 8025-50-1.

What is the molecular formula and weight of Albacillin?

The molecular formula of Albacillin is C47H54N4O15S and its molar mass is 947.03 g/mol.

Is Albacillin hazardous?

No GHS hazard classification for Albacillin 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 Albacillin?

Albacillin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Albacillin?

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What is the price of Albacillin?

Suppliers quote Albacillin 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 Albacillin

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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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