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Molecule
Avermectin B1A
CAS: 65195-55-3 · C48H72O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65195-55-3
- Molecular Formula
- C48H72O14
- Molecular Mass
- 873.09 g/mol
Identifiers
CAS Registry Number
65195-55-3
SMILES
CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChI Key
RRZXIRBKKLTSOM-XPNPUAGNSA-N
InChI
InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
Names and Synonyms
- Avermectin B1A Synonym
- Avermectin A1a, 5-O-demethyl- Synonym
- Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2′-[2H]pyran], avermectin A1a deriv. Synonym
- 5-O-Demethylavermectin A1a Synonym
- Antibiotic C 076B1a Synonym
- Avermectin B1a Synonym
- L 676863 Synonym
- Abamectin B1a Synonym
- Abamectin component B1a Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 873.09 g/mol | CAS Common Chemistry |
| 873.0900000000003 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(OC3(OC(C(C=C3)C)C(C)CC)C2)CC=C(C)C(OC4OC(C)C(OC5OC(C)C(O)C(OC)C5)C(OC)C4)C(C=CC=C6COC7C(O)C(=CC1C67O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RRZXIRBKKLTSOM-XPNPUAGNSA-N | CAS Common Chemistry |
| Name | Avermectin B1a | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 170.06 Ų | RDKit |
| LogP | 5.377400000000007 | RDKit |
| 5.3774 | RDKit | |
| Molar Refractivity | 227.30539999999914 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7708 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 872.4922069840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 873.09 g/mol. Edit any field — others recompute live.
