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Chemistry

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Also known as: Sodium;(13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6h-cyclopenta[a]phenanthren-3-yl) sulfate, Ft-0667946, Ft-0667947
Molecular Formula
C18H19NaO5S
Molecular Weight
370.4  g/mol
InChI Key
QTTMOCOWZLSYSV-UHFFFAOYSA-M

Equilin Sodium Sulfate
1 2D Structure

Equilin Sodium Sulfate

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 Weight 370.4 g/mol
Molecular Formula C18H19NaO5S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass370.08508916 g/mol
Monoisotopic Mass370.08508916 g/mol
Topological Polar Surface Area91.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity682
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

API Reference Price

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18-Sep-2022
18-Sep-2022
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