17alpha-Estradiol-3-galacturonide
Basic information
- CAS
63307-54-0- Standard SMILES
C[C@]12CCC3c4ccc(O[C@@H]5O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]5O)cc4CCC3C1CC[C@H]2O- InChIKey
MUOHJTRCBBDUOW-HZLZETAISA-N- Molecular formula
- C24H32O8
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.20971797
Names & identifiers
- Preferred name
- 17alpha-Estradiol-3-galacturonide
- IUPAC
- (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(13S,17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Names & synonyms
63307-54-017alpha-Estradiol-3-galacturonidebeta-D-Galactopyranosiduronic acid, (17alpha)-17-hydroxyestra-1,3,5(10)-trien-3-yl
Database identifiers
- CAS
63307-54-0- PubChem CID
- 67082
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 716
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Related reactions
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Compound notes
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