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
KEGG Drug
D07826
ChemSpider
32701312
Predicted Properties
PropertyValueSource
Water Solubility0.44 mg/mLALOGPS
logP4.34ALOGPS
logP4.06Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)1.49Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area144.84 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity99.92 m3·mol-1Chemaxon
Polarizability39.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon