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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: [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] benzoate, Cholesterylbenzoate, 5-cholesten-3.beta.-ol benzoate, Mfcd00003635, Cholest-5-en-3-ol (3.beta.)-, benzoate, Chemdiv1_019249

Molecular Formula

C₃₄H₅₀O₂

Molecular Weight

490.8 g/mol

InChI Key

UVZUFUGNHDDLRQ-UHFFFAOYSA-N

1 2D Structure

Cholesteryl Benzoate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[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] benzoate

2.1.2 InChI

InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3

2.1.3 InChI Key

UVZUFUGNHDDLRQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. [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] Benzoate

2. Cholesterylbenzoate

3. 5-cholesten-3.beta.-ol Benzoate

4. Mfcd00003635

5. Cholest-5-en-3-ol (3.beta.)-, Benzoate

6. Chemdiv1_019249

7. Schembl12290962

8. Hms641k21

9. Dtxsid30862274

10. Sy059916

11. Ft-0623756

12. Sr-01000391777

13. Sr-01000391777-1

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₅₀O₂
Molecular Weight	490.8 g/mol
XLogP3	10.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	490.381080833 g/mol
Monoisotopic Mass	490.381080833 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	806
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