Emamectin B1A
Also known as Emamectin component b1a, 4''-Deoxy-4''-epi-(methylamino)avermectin b1a, 4''-Epi-(methylamino)-4''-deoxyavermectin b1a
Key facts
What buyers check first
- CAS number
- 121124-29-6
- Formula
- C49H75NO13
- Molar mass
- 886.13 g/mol
- HS code
- 293220
- Category
- Heterocyclic building blocks
What is Emamectin B1A?
Plain description, key identifiers and synonyms
Emamectin B1A is a chemical substance with the molecular formula C49H75NO13 and a molar mass of 886.13 g/mol. Its CAS registry number is 121124-29-6. The IUPAC name is (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one.
Identifiers
Registry numbers, names and line notations, tap to copy
- IUPAC name
- (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5R,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
- CAS number
- 121124-29-6 CAS number cross-checkedOther or deprecated CAS: 111018-85-0
- Molecular formula
- C49H75NO13
- UNII
- IX4GP7848F
- InChIKey
- CXEGAUYXQAKHKJ-COFQVFHOSA-N
- InChI
- InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
- Canonical SMILES
- CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
- Isomeric SMILES
- CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@@H](O7)C)NC)OC)OC)\C)C
Synonyms
- Emamectin component b1a
- 4''-Deoxy-4''-epi-(methylamino)avermectin b1a
- 4''-Epi-(methylamino)-4''-deoxyavermectin b1a
- (4''r)-5-o-Demethyl-4''-deoxy-4''-(methylamino)avermectin a1a
- Avermectin a1a, 5-o-demethyl-4''-deoxy-4''-(methylamino)-, (4''r)-
- Emamectin B1a 100 microg/mL in Acetonitrile
- 3,2-pq][2,6]benzodioxacyclooctadecine-13,2'-pyran]-7-y
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 | 886.13 g/molcalc.Computed value |
|---|---|
| Exact mass | 885.5238 Dacalc.Computed value |
| LogP (octanol/water) | 5.6calc.Computed value |
| Topological polar surface area | 161.9 Ųcalc.Computed value |
| Hydrogen bond donors | 3calc.Computed value |
| Hydrogen bond acceptors | 14calc.Computed value |
| Rotatable bonds | 9calc.Computed value |
| Heavy atoms | 63calc.Computed value |
| Rings | 7calc.Computed value |
| Aromatic rings | 0calc.Computed value |
| Fraction sp3 carbons | 0.78calc.Computed value |
| Formal charge | 0calc.Computed value |
| Stereocentres | 20calc.Computed value |
| Lipinski rule of five | Fails (3 violations)calc.Computed value |
Calculated for screening. Confirm critical figures with the supplier.
Murcko scaffold
The ring system that remains when every side chain is removed
O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2
7 rings, 45 atoms.
46 other chemicals share this scaffoldSafety 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.
Emamectin B1A suppliers
Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings
- Australia, SmithfieldUnclaimed profileEmamectin B1AGrade, purity and minimum order on requestPrice on request
Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.
Where suppliers are based
1 supplier in 1 country
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Emamectin B1A 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
Industries and functions
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 Emamectin B1A is traded under.
Lactones
- United States14.2%
- India * partner reported13.5%
- Brazil8.5%
* Partner reported figures, a lower bound.
The HS code shown for Emamectin B1A is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.
Related chemicals
Parent and salt forms, stereoisomers, similar structures and isomers
Salt and hydrate forms
Records that share this compound as their parent
Stereoisomers and isotopic forms
Same connectivity, different stereochemistry or isotopes (same InChIKey skeleton)
![(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-2-[(2S)-Butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one chemical structure, C49H75NO13](/s/CXEGAUYXQAKHKJ-YSVJFJJSSA-N.svg)
Similar structures
Nearest neighbours by Morgan fingerprint Tanimoto similarity
![Benzoic acid, (1'R,2R,3S,4'S,6S,8'R,12'S,13'S,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one chemical structure, C56H81NO15](/s/GCKZANITAMOIAR-FKSGJERMSA-N.svg)
![Benzoic acid, (6S,24'S)-2-butan-2-yl-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one chemical structure, C56H81NO15](/s/GCKZANITAMOIAR-HPIUFISYSA-N.svg)
![Benzoic acid, (10'Z,14'Z,16'Z)-2-butan-2-yl-21',24'-dihydroxy-12'-[4-methoxy-5-[4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one chemical structure, C56H81NO15](/s/GCKZANITAMOIAR-UUECDEKPSA-N.svg)
Frequently asked questions
Quick answers about Emamectin B1A, based on the data on this page
What is Emamectin B1A?
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Guides for buyers
Practical guides that help when you source, ship or handle Emamectin B1A
- Guide, Chemical identityCAS registry numbers explainedWhat a CAS number identifies, how the check digit works, why one chemical can have several numbers and what a CAS number cannot tell you about a product.Read
- Article, SourcingHow to write an RFQ that gets fast and accurate quotesWhat suppliers need to quote quickly and comparably: exact product identity, quantity and packing, delivery terms, documents, samples and payment, with a ready to use template.Read
- Guide, Trade and logisticsHS codes for chemicals and why they matterHow the Harmonized System classifies chemicals, the chapters that matter, the rules for chemically defined compounds and mixtures, and practical steps to find the right code.Read
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