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Heterocyclic compounds

Esperamicin A1

Also known as Eesperamicin A1, Esperamicin A(sub 1), BBM 1675A

CAS 99674-26-7Formula C59H80N4O22S4Molar mass 1,325.56 g/mol
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Esperamicin A1 chemical structure, C59H80N4O22S4, CAS 99674-26-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
99674-26-7
Formula
C59H80N4O22S4
Molar mass
1,325.56 g/mol
HS code
293299
Category
Heterocyclic compounds

What is Esperamicin A1?

Plain description, key identifiers and synonyms

Esperamicin A1 is an enediyne antineoplastic antibiotic hybrid containing an anthranilate moiety. Esperamicin A1 is isolated from the bacterium Actinomadura verrucosospora. The anthranilate component of esperamicin A1 intercalates DNA and the benzene diradical intermediate of the enediyne core binds to the minor groove of DNA, resulting in single- and double-stranded breaks in DNA and apoptosis. (NCI04)

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(2S,3R,4S,6S)-3-hydroxy-6-[[(2S,5Z,9R,10S,13E)-9-hydroxy-2-[(2R,3R,4S,5S,6R)-4-hydroxy-5-[[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-3-[(2S,4S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
CAS number
99674-26-7 CAS number cross-checked
Molecular formula
C59H80N4O22S4
UNII
PLX8T21X8G
InChIKey
LJQQFQHBKUKHIS-IIZLOWFNSA-N
InChI
InChI=1S/C59H80N4O22S4/c1-28(2)60-36-27-77-43(25-39(36)73-8)83-52-50(66)47(63-85-45-24-37(64)53(86-12)31(5)79-45)29(3)80-57(52)82-38-18-16-14-15-17-20-59(71)34(19-21-88-89-87-13)46(38)48(62-58(70)76-11)51(67)54(59)84-44-26-42(49(65)30(4)78-44)81-56(69)33-22-40(74-9)41(75-10)23-35(33)61-55(68)32(6)72-7/h14-15,19,22-23,28-31,36-39,42-45,47,49-50,52-54,57,60,63-66,71H,6,21,24-27H2,1-5,7-13H3,(H,61,68)(H,62,70)/b15-14-,34-19+/t29-,30+,31-,36+,37+,38+,39+,42+,43+,44+,45+,47-,49-,50+,52-,53-,54-,57+,59-/m1/s1
Canonical SMILES
C=C(OC)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC1CC(OC2C(=O)C(NC(=O)OC)=C3C(=CCSSSC)C2(O)C#CC=CC#CC3OC2OC(C)C(NOC3CC(O)C(SC)C(C)O3)C(O)C2OC2CC(OC)C(NC(C)C)CO2)OC(C)C1O
Isomeric SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C#C/C=C\C#C[C@@]\3([C@@H](C(=O)C(=C2/C3=C\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O[C@H]6C[C@@H]([C@H](CO6)NC(C)C)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O

Synonyms

  • Eesperamicin A1
  • Esperamicin A(sub 1)
  • BBM 1675A
  • BMY 28175

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
1,325.56 g/molcalc.
Exact mass
1,324.4147 Dacalc.
LogP (octanol/water)
3.42calc.
Topological polar surface area
326.5 Ųcalc.
Hydrogen bond donors
8calc.
Hydrogen bond acceptors
28calc.
Rotatable bonds
25calc.
Heavy atoms
89calc.
Rings
7calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.63calc.
Formal charge
0calc.
Stereocentres
19calc.
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, C=C1C2=CC(=O)C(OC3CC(OC(=O)c4ccccc4)CCO3)C1C#CC=CC#CC2OC1OCC(NOC2CCCCO2)CC1OC1CCCCO1

C=C1C2=CC(=O)C(OC3CC(OC(=O)c4ccccc4)CCO3)C1C#CC=CC#CC2OC1OCC(NOC2CCCCO2)CC1OC1CCCCO1

7 rings, 53 atoms.

1 other chemical 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.

Esperamicin A1 suppliers

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Esperamicin A1 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

Pharmacological actions

  • Alkylating Agents
  • Antibiotics, Antineoplastic

Roles

  • aetiopathogenetic role
  • alkylating agent
  • antineoplastic agent
  • genotoxin
  • mutagen
  • pharmaceutical

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 Esperamicin A1 is traded under.

HS 2932.99Indicative HS code

Heterocyclic compounds with oxygen hetero-atom(s) only, other

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

The HS code shown for Esperamicin A1 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Esperamicin A1, based on the data on this page

What is Esperamicin A1?

Esperamicin A1 is an enediyne antineoplastic antibiotic hybrid containing an anthranilate moiety. Esperamicin A1 is isolated from the bacterium Actinomadura verrucosospora.

What is the CAS number of Esperamicin A1?

The CAS registry number of Esperamicin A1 is 99674-26-7.

What is the molecular formula and weight of Esperamicin A1?

The molecular formula of Esperamicin A1 is C59H80N4O22S4 and its molar mass is 1,325.56 g/mol.

What is Esperamicin A1 used for?

Known uses and roles of Esperamicin A1 include aetiopathogenetic role, alkylating agent, antineoplastic agent, genotoxin, mutagen and 3 more.

Is Esperamicin A1 hazardous?

No GHS hazard classification for Esperamicin A1 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 Esperamicin A1?

Esperamicin A1 is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Esperamicin A1?

Post a free request on CompoundList and suppliers of Esperamicin A1 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Esperamicin A1?

Suppliers quote Esperamicin A1 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 Esperamicin A1

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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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