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Molecule
Taccalonolide A
CAS: 108885-68-3 · C36H46O14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108885-68-3
- Molecular Formula
- C36H46O14
- Molecular Mass
- 702.75 g/mol
Identifiers
CAS Registry Number
108885-68-3
SMILES
CC(=O)O[C@@H]1[C@H]2[C@H]3[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)[C@@H]2[C@@H]1[C@]1(C)C(=C[C@H]2C)OC(=O)[C@@]1(C)O)[C@]1(C)[C@H](C[C@@H]2O[C@@H]2[C@@H]1OC(C)=O)C(=O)[C@@H]3O
InChI Key
PTTJLTMUKRRHAT-VJAKQJMOSA-N
InChI
InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
Names and Synonyms
- Taccalonolide A Synonym
- 16,24-Cycloergost-22-en-26-oic acid, 1,11,12,15-tetrakis(acetyloxy)-2,3-epoxy-7,23,25-trihydroxy-6-oxo-, γ-lactone, (1α,2α,3α,5α,7β,11α,12α,15α,16β,24β,25S)- Synonym
- Taccalonolide A Synonym
- Taccalonolide Synonym
- 15-O-Acetyltaccalonolide B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 702.75 g/mol | CAS Common Chemistry |
| 702.7500000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(OC(=O)C)C2(C)C(C(OC(=O)C)C3C2C(C=C4OC(=O)C(O)(C)C43C)C)C5C(O)C(=O)C6CC7OC7C(OC(=O)C)C6(C)C15)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PTTJLTMUKRRHAT-VJAKQJMOSA-N | CAS Common Chemistry |
| Name | Taccalonolide A | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 201.55999999999997 Ų | RDKit |
| 201.56 Ų | RDKit | |
| 198.26 Ų | chempirical lib | |
| LogP | 1.412600000000001 | RDKit |
| 1.4126 | RDKit | |
| Molar Refractivity | 165.73159999999962 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 702.2887561520001 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 = 702.75 g/mol. Edit any field — others recompute live.
