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Chemistry

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Also known as: Db-047424, Ft-0623755, 5-cholesten-3, A-ol sulfate sodium salt,cholesterol 3-sulfate sodium salt,cholesteryl sodium sulfate,cholesteryl sulfate sodium salt
Molecular Formula
C27H45NaO4S
Molecular Weight
488.7  g/mol
InChI Key
LMPVQXVJTZWENW-UHFFFAOYSA-M

AC1NRETE
1 2D Structure

AC1NRETE

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] sulfate
2.1.2 InChI
InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1
2.1.3 InChI Key
LMPVQXVJTZWENW-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)[O-])C)C.[Na+]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Db-047424

2. Ft-0623755

3. 5-cholesten-3

4. A-ol Sulfate Sodium Salt,cholesterol 3-sulfate Sodium Salt,cholesteryl Sodium Sulfate,cholesteryl Sulfate Sodium Salt

2.3 Create Date
2005-10-07
3 Chemical and Physical Properties
Molecular Weight 488.7 g/mol
Molecular Formula C27H45NaO4S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass488.29362537 g/mol
Monoisotopic Mass488.29362537 g/mol
Topological Polar Surface Area74.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

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