Acolongifloroside J
Basic information
- CAS
20248-09-3- Standard SMILES
CC1OC(O[C@H]2C[C@@H](O)[C@]3(C)[C@H]4[C@H](O)C[C@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C(O)C(O)C1O- InChIKey
CDFSOKHNACTNPU-NPSFQOGSSA-N- Molecular formula
- C29H44O11
- Average molar mass
- 568.7 g/mol
- Monoisotopic mass
- 568.28836222
Names & identifiers
- Preferred name
- Acolongifloroside J
- IUPAC
- 3-[(1R,3S,5S,8R,9S,10S,11R,13R,14S)-1,5,11,14-tetrahydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
ACOLONGIFLOROSIDE JNSC173716NSC-173716Card-20(22)-enolide,5,11,14-tetrahydroxy-, (1.beta.,3.beta.,5.beta.,11.alpha.)-
Database identifiers
- CAS
20248-09-3- PubChem CID
- 299871
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 3
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,070
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