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Molecule
Doramectin
CAS: 117704-25-3 · C50H74O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117704-25-3
- Molecular Formula
- C50H74O14
- Molecular Mass
- 899.13 g/mol
Identifiers
CAS Registry Number
117704-25-3
SMILES
CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=CC=C[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChI Key
QLFZZSKTJWDQOS-YDBLARSUSA-N
InChI
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1
Names and Synonyms
- Doramectin Synonym
- Avermectin A1a, 25-cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)- Synonym
- Spiro[11,15-methano-2H,13H,17H-furo[4,3,2-pq][2,6]benzodioxacyclooctadecin-13,2′-[2H]pyran], avermectin A1a deriv. Synonym
- 25-Cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin A1a Synonym
- Doramectin Synonym
- UK 67994 Synonym
- 25-Cyclohexylavermectin B1 Synonym
- Dectomax Synonym
- L 701023 Synonym
- Doramectin A1a Synonym
- Treo ACE Synonym
- Treo Ace Injetavel Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 899.13 g/mol | CAS Common Chemistry |
| 899.1280000000004 g/mol | RDKit | |
| 899.128 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CC(OC3(OC(C(C=C3)C)C4CCCCC4)C2)CC=C(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6)C(OC)C5)C(C=CC=C7COC8C(O)C(=CC1C78O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QLFZZSKTJWDQOS-YDBLARSUSA-N | CAS Common Chemistry |
| Melting Point | 116-119 °C | CAS Common Chemistry |
| Name | Doramectin | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 170.05999999999997 Ų | RDKit |
| 170.06 Ų | RDKit | |
| LogP | 5.911600000000009 | RDKit |
| 5.9116 | RDKit | |
| Molar Refractivity | 234.42539999999917 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.78 | RDKit |
| Exact Mass | 898.5078570480001 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 |
|---|
200 ppm
180
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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 = 899.13 g/mol. Edit any field — others recompute live.
