Estradiol-3-glucoside
Basic information
- CAS
24703-07-9- Standard SMILES
CC12CCC3c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4CCC3C1CCC2O- InChIKey
NBTNMFAIKGGNJL-UHFFFAOYSA-N- Molecular formula
- C24H34O7
- Average molar mass
- 434.5 g/mol
- Monoisotopic mass
- 434.23045342
Overview
RN given refers to (17 alpha)-isomer
Names & identifiers
- Preferred name
- Estradiol-3-glucoside
- IUPAC
- 2-(hydroxymethyl)-6-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-3,4,5-triol
- English name
- estradiol-3-glucoside
- Molecular formula
- C24H34O7
- Molecular weight
- 434.52
Names & synonyms
Estradiol-3-glucoside24703-07-9RefChem:13792917 beta-estradiol-3-glucosideEstradiol glucoside17alpha-Estradiol-3-glucoside17beta-Estradiol-3-glucoside2-(hydroxymethyl)-6-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]oxane-3,4,5-triolDTXSID8094764117-Hydroxyestra-1(10),2,4-trien-3-yl hexopyranosidebeta-D-Glucopyranoside, (17alpha)-17-hydroxyestra-1,3,5(10)-trien-3-ylβ-D-Glucopyranoside, (17α)-17-hydroxyestra-1,3,5(10)-trien-3-yl
Database identifiers
- CAS
24703-07-9- PubChem CID
- 68576
- DTXSID
DTXSID80947641
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 120 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 645
Physicochemical properties
- Boiling point
- 662.3 · 662.3±55.0 °C(Predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Predicted)
- pka
- 12.86 · 12.86±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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