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Molecule
Triptolide
CAS: 38748-32-2 · C20H24O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38748-32-2
- Molecular Formula
- C20H24O6
- Molecular Mass
- 360.41 g/mol
Identifiers
CAS Registry Number
38748-32-2
SMILES
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O
InChI Key
DFBIRQPKNDILPW-CIVMWXNOSA-N
InChI
InChI=1S/C20H24O6/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/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Names and Synonyms
- Triptolide Synonym
- Trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one, 3b,4,4a,6,6a,7a,7b,8b,9,10-decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)-, (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)- Synonym
- Triptolide Synonym
- (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-3b,4,4a,6,6a,7a,7b,8b,9,10-Decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one Synonym
- Triptolid Synonym
- [3bS-(3bα,4aα,5aR*,6β,6aβ,7aβ,7bα,8aR*,8bβ)]-3b,4,4a,6,6a,7a,7b,8b,9,10-Decahydro-6-hydroxy-8b-methyl-6a-(1-methylethyl)trisoxireno[4b,5:6,7:8a,9]phenanthro[1,2-c]furan-1(3H)-one Synonym
- (-)-Triptolide Synonym
- PG 490 Synonym
- NSC 163062 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.41 g/mol | CAS Common Chemistry |
| 360.40600000000006 g/mol | RDKit | |
| 360.406 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triptolide | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC2=C1CCC3(C)C2CC4OC45C(O)C6(OC6C7OC753)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H24O6/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/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DFBIRQPKNDILPW-CIVMWXNOSA-N | CAS Common Chemistry |
| Melting Point | 226-227 °C | CAS Common Chemistry |
| Name | Triptolide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 84.12 Ų | RDKit |
| LogP | 1.1030999999999997 | RDKit |
| 1.1031 | RDKit | |
| Molar Refractivity | 87.08980000000004 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.85 | RDKit |
| Exact Mass | 360.1572884879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 360.41 g/mol. Edit any field — others recompute live.
