(1R,2S,3S,4S,4aR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Basic information
- CAS
96281-31-1- Standard SMILES
O=C1N[C@@H]2C(c3cc4c(c(O)c31)OCO4)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O- InChIKey
VREZDOWOLGNDPW-VYLNOMTASA-N- Molecular formula
- C14H15NO8
- Average molar mass
- 325.27 g/mol
- Monoisotopic mass
- 325.07976644
Names & identifiers
- Preferred name
- (1R,2S,3S,4S,4aR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
- IUPAC
- (1R,2S,3S,4S,4aR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
- English name
- pancratistatin
- Molecular formula
- C14H15NO8
- Molecular weight
- 0
Names & synonyms
(1R,2S,3S,4S,4aR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-oneSCHEMBL22088136(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo [4,5-j]phenanthridin-6-one1,2,3,4,7-Pentahydroxy-1,3,4,4a,5,11b-hexahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-oneNsc 349156pancratistatin(1R)-2,3,4,4aβ,5,11bα-Hexahydro-1β,2α,3β,4β,7-pentahydroxy[1,3]dioxolo[4,5-j]phenanthridin-6(1H)-one(1R)-1β,2α,3β,4β,7-Pentahydroxy-1,2,3,4,4aβ,5,6,11bα-octahydro[1,3]dioxolo[4,5-j]phenanthridine-6-one
Database identifiers
- CAS
96281-31-1- PubChem CID
- 72377
- DTXSID
DTXSID601028168
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 503
Physicochemical properties
- Melting point
- 255 °C · >255°C (dec.)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Water (Slightly, Heated)
- form
- Solid
- color
- White to Light Beige
- Stability
- Hygroscopic
- FDA UNII
- 4 GUM4B7K5B · 4GUM4B7K5B
Chemistry & industry
Applications
UsesPancratistatin acts as an anti-cancer compound that initiates cell-death in cancer cells.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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