Hexestrol diphosphate sodiumProduct ingredient for Hexestrol
- Name
- Hexestrol diphosphate sodium
- Drug Entry
- Hexestrol
A synthetic estrogen that has been used as a hormonal antineoplastic agent.
- Accession Number
- DBSALT001081
- Structure
- Synonyms
- Hexestrol diphosphate tetrasodium
- UNII
- VK60X9E36E
- CAS Number
- 171399-06-7
- Weight
- Average: 518.257
Monoisotopic: 518.02241872 - Chemical Formula
- C18H20Na4O8P2
- InChI Key
- DNCWQZVLWAEATB-YHCLLLHXSA-J
- InChI
- InChI=1S/C18H24O8P2.4Na/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24;;;;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/t17-,18+;;;;
- IUPAC Name
- tetrasodium 4-[(3R,4S)-4-[4-(phosphonatooxy)phenyl]hexan-3-yl]phenyl phosphate
- SMILES
- [Na+].[Na+].[Na+].[Na+].[H][C@](CC)(C1=CC=C(OP([O-])([O-])=O)C=C1)[C@]([H])(CC)C1=CC=C(OP([O-])([O-])=O)C=C1
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.44 mg/mL ALOGPS logP 4.34 ALOGPS logP 4.06 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 1.49 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 144.84 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 99.92 m3·mol-1 Chemaxon Polarizability 39.28 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon