1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl) sulfate

2.1.2 InChI

InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1

2.1.3 InChI Key

QTTMOCOWZLSYSV-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Sodium;(13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-3-yl) Sulfate

2. Ft-0667946

3. Ft-0667947

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₉NaO₅S
Molecular Weight	370.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	370.08508916 g/mol
Monoisotopic Mass	370.08508916 g/mol
Topological Polar Surface Area	91.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	682
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Equilin Sodium Sulfate