Acetophenone helveticosol
Basic information
- CAS
35811-16-6- Standard SMILES
CC1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)CC2OC(C)(c3ccccc3)O[C@H]12- InChIKey
QNBADHCGFQKPKR-OMFYFAIKSA-N- Molecular formula
- C37H50O9
- Average molar mass
- 638.8 g/mol
- Monoisotopic mass
- 638.34548317
Names & identifiers
- Preferred name
- Acetophenone helveticosol
- IUPAC
- 3-[(3S,5S,10R,13R,14S,17R)-3-[[(3aR,6R)-2,4-dimethyl-2-phenyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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
AcetophenonhelveticosolAcetophenonehelveticosolAcetophenone helveticosolAcetophenonhelveticosol [German]35811-16-6Card-20(22)-enolide, 3-((2,6-dideoxy-3,4-O-((1-phenylethylidene)bis(oxy))-beta-D-ribo-hexopyranosyl)oxy)-5,14,19-trihydroxy-, (3-beta,5-beta)-RefChem:316864acetophenone-helveticosolDTXSID20957204QNBADHCGFQKPKR-OMFYFAIKSA-N(8xi,9xi)-3beta-{[2,6-Dideoxy-3,4-O-(1-phenylethylidene)-beta-D-glycero-hexopyranosyl]oxy}-5,14,19-trihydroxy-5beta-card-20(22)-enolide3-{[2,6-Dideoxy-3,4-O-(1-phenylethylidene)hexopyranosyl]oxy}-5,14,19-trihydroxycard-20(22)-enolide
Database identifiers
- CAS
35811-16-6- PubChem CID
- 37267
- DTXSID
DTXSID20957204
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,230
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Related reactions
2 records
Compound notes
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