3-{[4-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-12,14-dihydroxybufa-4,20,22-trienolide
Basic information
- CAS
21305-13-5- Standard SMILES
C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]3C=C4CCC5C(C[C@@H](O)[C@]6(C)[C@@H](c7ccc(=O)oc7)CC[C@]56O)[C@@]4(C)CC3)O[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
XTWOVFUZCWTCGK-SUHMDECMSA-N- Molecular formula
- C36H52O14
- Average molar mass
- 708.8 g/mol
- Monoisotopic mass
- 708.33570633
Names & identifiers
- Preferred name
- 3-{[4-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-12,14-dihydroxybufa-4,20,22-trienolide
- IUPAC
- 5-[(3S,10R,12R,13S,14S,17R)-3-[(2S,3S,4R,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Names & synonyms
DTXSID509438123-{[4-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-12,14-dihydroxybufa-4,20,22-trienolide(8xi,9xi)-3beta-{[4-O-(6-Deoxy-beta-D-glucopyranosyl)-beta-L-gulopyranosyl]oxy}-12beta,14-dihydroxybufa-4,20,22-trienolide3beta-[(4-O-beta-D-Glucopyranosyl-6-deoxy-alpha-L-mannopyranosyl)oxy]-12beta,14-dihydroxybufa-4,20,22-trienolide
Database identifiers
- CAS
21305-13-5- PubChem CID
- 30585
- DTXSID
DTXSID50943812
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 225 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 6
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,400
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