(2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Basic information
- Standard SMILES
CC(C)(O)C1CC[C@@](C)([C@@H]2CC[C@]3(C)[C@H]2[C@H](O)CC2[C@@]4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4O[C@@H]4OCC(O)C(O)C4O)C[C@]23C)O1- InChIKey
UGMDQWNVJMIQKD-VNIQKPKMSA-N- Molecular formula
- C41H70O14
- Average molar mass
- 787 g/mol
- Monoisotopic mass
- 786.47655692
Names & identifiers
- Preferred name
- (2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
- IUPAC
- (2S)-2-[2-[[(8R,10R,12R,13S,14R,17R)-3,12-dihydroxy-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Names & synonyms
MLS002473051HMS2205G21SMR001397155
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 228 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,400
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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