Aqualose

Synopsis, Chemistry

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Also known as: 27321-96-6, 2-[[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]oxy]ethanol, 30788-35-3, Schembl16788226, Dtxsid20927104, 2-(cholest-5-en-3-yloxy)ethanol

Molecular Formula

C₂₉H₅₀O₂

Molecular Weight

430.7 g/mol

InChI Key

NPYXBHZQVNRAOF-UHFFFAOYSA-N

1 2D Structure

Aqualose

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[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]oxy]ethanol

2.1.2 InChI

InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3

2.1.3 InChI Key

NPYXBHZQVNRAOF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OCCO)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 27321-96-6

2. 2-[[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]oxy]ethanol

3. 30788-35-3

4. Schembl16788226

5. Dtxsid20927104

6. 2-(cholest-5-en-3-yloxy)ethanol

7. Cl-4494

8. Nsc226875

9. Akos024434643

10. Nsc-226875

11. Poly(oxy-1,2-ethanediyl), .alpha.-(3.beta.)-cholest-5-en-3-yl-.omega.-hydroxy-

12. 2-[(cholest-5-en-3-yl)oxy]ethan-1-ol

13. 131175-15-0

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₅₀O₂
Molecular Weight	430.7 g/mol
XLogP3	8.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	430.381080833 g/mol
Monoisotopic Mass	430.381080833 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	639
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	1