(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Basic information
- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@@H]6[C@@H]([C@](C)(O)[C@@H](O)/C=C/C(C)(C)O)CC[C@@]6(C)[C@]5(C)[C@@H](O)C[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
GOJQRQRGOPNVNG-BNBANAAESA-N- Molecular formula
- C42H72O14
- Average molar mass
- 801 g/mol
- Monoisotopic mass
- 800.49220698
Overview
GOJQRQRGOPNVNG-BNBANAAESA-N has been reported in Sapindus mukorossi with data available.
Names & identifiers
- Preferred name
- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
- IUPAC
- (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-4,4,8,10,14-pentamethyl-17-[(E,2S,3S)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 239 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 9
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,430
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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