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Pseudobactin

Also known as Ferric pseudobactin

CAS 76975-04-7Formula C42H60N12O16Molar mass 989.01 g/mol
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Pseudobactin chemical structure, C42H60N12O16, CAS 76975-04-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
76975-04-7
Formula
C42H60N12O16
Molar mass
989.01 g/mol
HS code
293359
Category
Peptides

What is Pseudobactin?

Plain description, key identifiers and synonyms

Pseudobactin has been reported in Pseudomonas and Pseudomonas fluorescens.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CAS number
76975-04-7
Molecular formula
C42H60N12O16
UNII
9W6VY0JKDK
InChIKey
UGBOUVVZXRMJNM-FUGGEZGHSA-N
InChI
InChI=1S/C42H60N12O16/c1-18(35(61)50-23-8-6-14-53(70)41(23)67)47-39(65)31(20(3)55)51-36(62)19(2)48-40(66)32(33(60)42(68)69)52-37(63)22(43)7-4-5-12-46-38(64)25-11-13-45-34-24(49-30(59)10-9-29(44)58)15-21-16-27(56)28(57)17-26(21)54(25)34/h15-20,22-23,25,31-33,45,55-56,60,70H,4-14,43H2,1-3H3,(H2,44,58)(H,46,64)(H,47,65)(H,48,66)(H,49,59)(H,50,61)(H,51,62)(H,52,63)(H,68,69)/t18-,19-,20+,22-,23+,25-,31+,32+,33+/m0/s1
Canonical SMILES
CC(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCCNC(=O)C1CCNc2c(NC(=O)CCC(N)=O)cc3cc(O)c(=O)cc-3n21)C(O)C(=O)O)C(C)O)C(=O)NC1CCCN(O)C1=O
Isomeric SMILES
C[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCCN(C1=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H]2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)N)N)O

Synonyms

  • Ferric pseudobactin

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
989.01 g/molcalc.
Exact mass
988.425 Dacalc.
LogP (octanol/water)
-4.87calc.
Topological polar surface area
445.4 Ųcalc.
Hydrogen bond donors
15calc.
Hydrogen bond acceptors
17calc.
Rotatable bonds
23calc.
Heavy atoms
70calc.
Rings
4calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.55calc.
Formal charge
0calc.
Stereocentres
9calc.
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(CCCCCNC(=O)C1CCNc2ccc3ccc(=O)cc-3n21)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CCCNC1=O

O=C(CCCCCNC(=O)C1CCNc2ccc3ccc(=O)cc-3n21)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NC1CCCNC1=O

4 rings, 49 atoms.

No other chemical in our database has 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.

Pseudobactin suppliers

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Pseudobactin 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 Pseudobactin is traded under.

HS 2933.59Indicative HS code

Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring, other

World exports in 2024
$18.4B
+10.5% vs 2023, imports $24.8B
2019 to 2024
Top exporters
  1. Ireland43.6%
  2. Switzerland * partner reported26.3%
  3. China7.9%
Top importers
  1. Slovenia30.3%
  2. United States30.1%
  3. Germany15.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Pseudobactin?

Pseudobactin has been reported in Pseudomonas and Pseudomonas fluorescens.

What is the CAS number of Pseudobactin?

The CAS registry number of Pseudobactin is 76975-04-7.

What is the molecular formula and weight of Pseudobactin?

The molecular formula of Pseudobactin is C42H60N12O16 and its molar mass is 989.01 g/mol.

Is Pseudobactin hazardous?

No GHS hazard classification for Pseudobactin 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 Pseudobactin?

Pseudobactin is usually classified under HS code 293359 (Compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Pseudobactin?

Post a free request on CompoundList and suppliers of Pseudobactin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Pseudobactin?

Suppliers quote Pseudobactin 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 Pseudobactin

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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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