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Molecule
Triptonide
CAS: 38647-11-9 · C20H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38647-11-9
- Molecular Formula
- C20H22O6
- Molecular Mass
- 358.39 g/mol
Identifiers
CAS Registry Number
38647-11-9
SMILES
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
InChI Key
SWOVVKGLGOOUKI-ZHGGVEMFSA-N
InChI
InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1
Names and Synonyms
- Triptonide Synonym
- Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione, 3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)- Synonym
- Triptolide, 14-deoxy-14-oxo- Synonym
- Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan, triptolide deriv. Synonym
- (3bS,4aS,5aS,6aS,7aS,7bS,8aS,8bS)-3b,4,4a,7a,7b,8b,9,10-Octahydro-8b-methyl-6a-(1-methylethyl)trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione Synonym
- Triptonide Synonym
- Triptonid Synonym
- (-)-Triptonide Synonym
- Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1,6(3H,6aH)-dione, 3b,4,4a,7a,7b,8b,9,10-octahydro-8b-methyl-6a-(1-methylethyl)-, [3bS-(3bα,4aα,5aR*,6aβ,7aβ,7bα,8aR*,8bβ)]- Synonym
- NSC 165677 Synonym
- PG 492 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.39 g/mol | CAS Common Chemistry |
| 358.39000000000004 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triptonide | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC2=C1CCC3(C)C2CC4OC54C(=O)C6(OC6C7OC753)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H22O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14H,4-7H2,1-3H3/t11-,12-,13-,14-,17-,18-,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SWOVVKGLGOOUKI-ZHGGVEMFSA-N | CAS Common Chemistry |
| Melting Point | 224-225 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | (-)-Triptonide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.96000000000001 Ų | RDKit |
| 80.96 Ų | RDKit | |
| LogP | 1.3113 | RDKit |
| Molar Refractivity | 86.09000000000005 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 358.14163842399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 358.39 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H22O6.
