AC1NRETE

Synopsis, 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

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 Formula	C₂₇H₄₅NaO₄S
Molecular Weight	488.7 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	488.29362537 g/mol
Monoisotopic Mass	488.29362537 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	819
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2