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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
Names and Synonyms:
Triptonide
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)-
Triptolide, 14-deoxy-14-oxo-
Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan, triptolide deriv.
(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
Triptonide
Triptonid
(-)-Triptonide
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)]-
NSC 165677
PG 492
Identifiers:
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:
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
Key Properties
Melting Point
224-225 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.39 g/mol | CAS Common Chemistry |
| 358.39000000000004 g/mol | RDKit | |
| 358.14163842399995 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 |
| 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 |
| LogP | 1.3113 | RDKit |
| Molar Refractivity | 86.09000000000005 | RDKit |
