Tripdiolide
Basic information
- CAS
38647-10-8- Standard SMILES
CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(C(=O)OC4)[C@@H](O)C[C@@]13C)[C@@H]2O- InChIKey
PUJWFVBVNFXCHZ-SQEQANQOSA-N- Molecular formula
- C20H24O7
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.15220311
Overview
Tripdiolide is an oxacycle.
Names & identifiers
- Preferred name
- Tripdiolide
- IUPAC
- (1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
- English name
- Tripdiolide
- Molecular formula
- C20H24O7
- Molecular weight
- 376.41
Names & synonyms
Tripdiolide38647-10-8Triptodiolide7VRC678RTANSC-163063DTXSID401045708Triptolide, 2-hydroxy-, (2beta)-(1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-oneTRISOXIRENO(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-6,10-DIHYDROXY-8B-METHYL-6A-(1-METHYLETHYL)-, (3BS,4AS,5AS,6R,6AR,7AS,7BS,8AS,8BS,10S)-(2 beta)-2-hydroxytriptolide((3aR,4S,6S,6aS,9aR,9bR)-6,9a-dimethyl-3-methylene-2,9-dioxo-3a,4,5,6,6a,7,8,9b-octahydroazuleno(4,5-b)furan-4-yl) acetate(1S,2S,4S,5S,7R,8R,9S,11S,13S,19S)-8,19-dihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo(11.7.0.02,4.02,9.05,7.09,11.014,18)icos-14(18)-en-17-one
Show more names
SustolSancusoKevatrilGranisetronumTRIPDIOLIDE(P)(2-beta)-triptolid2β-Hydroxytriptolide
RefChem:191877DTXCID801527635TripdiolidNSC163063Triptolide, 2-hydroxy-, (2-beta)-(2beta)-2-HydroxytriptolideUNII-7VRC678RTANSC 163063
Properties
Computed structural properties
- XLogP
- -0.9
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 851
Physicochemical properties
- Melting point
- 226 · 226-228 °C
- Boiling point
- 656.4 · 656.4±55.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- cryst.
- pka
- 13.5 · 13.50±0.70(Predicted)
- color
- White
- FDA UNII
- 7 VRC678RTA · 7VRC678RTA
Chemistry & industry
Applications
UsesTripdiolide is a potential anticancer agent and antiinflammatory agent from the plant Tripterygium wilfordii.
Additional notes
DefinitionChEBI: Tripdiolide is an oxacycle.
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Compound notes
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