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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 1059-85-4, 5-cholesten-3-alpha-ol acetate, 3596sfa73e, [(3r,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate, Unii-3596sfa73e, Antimony(iii)oxide

Molecular Formula

C₂₉H₄₈O₂

Molecular Weight

428.7 g/mol

InChI Key

XUGISPSHIFXEHZ-GPJXBBLFSA-N

FDA UNII

3596SFA73E

1 2D Structure

Cholesteryl Acetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

2.1.2 InChI

InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23-,24+,25-,26+,27+,28+,29-/m1/s1

2.1.3 InChI Key

XUGISPSHIFXEHZ-GPJXBBLFSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)C)C)C

2.2 Other Identifiers

2.2.1 UNII

3596SFA73E

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1059-85-4

2. 5-cholesten-3-alpha-ol Acetate

3. 3596sfa73e

4. [(3r,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] Acetate

5. Unii-3596sfa73e

6. Antimony(iii)oxide

7. 3alpha-acetoxycholest-5-ene

8. Epicholesteryl Acetate

9. 3alpha-acetoxycholesta-5-ene

10. Schembl6300400

11. 3.alpha.-acetylcholesterin

12. Epicholesterol Acetate [mi]

13. Zinc26255326

14. Epicholesterol Acetate, (-)-

15. 3.alpha.-acetoxycholest-5-ene

16. Cholest-5-en-3-ol,acetate,(3a)-(9ci)

17. Cholest-5-en-3-ol,acetate, (3a)- (9ci)

18. Q27256446

19. Cholest-5-en-3-ol, 3-acetate, (3.alpha.)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₄₈O₂
Molecular Weight	428.7 g/mol
XLogP3	9.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	428.365430770 g/mol
Monoisotopic Mass	428.365430770 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	693
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1