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Molecule
Bafilomycin
CAS: 88899-55-2 · C35H58O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 88899-55-2
- Molecular Formula
- C35H58O9
- Molecular Mass
- 622.84 g/mol
Identifiers
CAS Registry Number
88899-55-2
SMILES
CO/C1=CC(C)=C[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChI Key
XDHNQDDQEHDUTM-JQWOJBOSSA-N
InChI
InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1
Names and Synonyms
- Bafilomycin Common Name
- Oxacyclohexadeca-3,5,11,13-tetraen-2-one, 8-hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyl-, (3Z,5E,7R,8S,9S,11E,13E,15S,16R)- Synonym
- Hygrolidin, 21-O-de(3-carboxy-1-oxo-2-propenyl)-2-demethyl-2-methoxy-24-methyl- Synonym
- Oxacyclohexadecane, hygrolidin deriv. Synonym
- (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-Hydroxy-16-[(1S,2R,3S)-2-hydroxy-1-methyl-3-[(2R,4R,5S,6R)-tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyloxacyclohexadeca-3,5,11,13-tetraen-2-one Synonym
- Bafilomycin A1 Synonym
- Oxacyclohexadeca-3,5,11,13-tetraen-2-one, 8-hydroxy-16-[2-hydroxy-1-methyl-3-[tetrahydro-2,4-dihydroxy-5-methyl-6-(1-methylethyl)-2H-pyran-2-yl]butyl]-3,15-dimethoxy-5,7,9,11-tetramethyl-, [7R-[3Z,5E,7R*,8S*,9S*,11E,13E,15S*,16R*[1S*,2R*,3S*(2R*,4R*,5S*,6R*)]]]- Synonym
- (-)-Bafilomycin A1 Synonym
- NSC 381866 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 622.84 g/mol | CAS Common Chemistry |
| 622.8400000000003 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bafilomycin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C(OC)C=CC=C(C)CC(C)C(O)C(C=C(C=C1OC)C)C)C(C)C(O)C(C)C2(O)OC(C(C)C)C(C)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12+,20-13+,21-16+,29-17-/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33+,35+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XDHNQDDQEHDUTM-JQWOJBOSSA-N | CAS Common Chemistry |
| Name | Bafilomycin A1 | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 134.91000000000003 Ų | RDKit |
| 134.91 Ų | RDKit | |
| LogP | 4.692700000000005 | RDKit |
| 4.6927 | RDKit | |
| Molar Refractivity | 170.15819999999962 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7429 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 622.408083436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 622.84 g/mol. Edit any field — others recompute live.
