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Also known as: 28956-89-0, Bcv386qguz, 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 17-benzoate, (8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl benzoate, Einecs 249-328-8, Unii-bcv386qguz

Molecular Formula

C₂₈H₃₄O₆

Molecular Weight

466.6 g/mol

InChI Key

LPEYMYDYPGRLBU-YGZHYJPASA-N

FDA UNII

BCV386QGUZ

1 2D Structure

Benzodrocortisone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate

2.1.2 InChI

InChI=1S/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1

2.1.3 InChI Key

LPEYMYDYPGRLBU-YGZHYJPASA-N

2.1.4 Canonical SMILES

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O

2.1.5 Isomeric SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)OC(=O)C5=CC=CC=C5)C)O

2.2 Other Identifiers

2.2.1 UNII

BCV386QGUZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 28956-89-0

2. Bcv386qguz

3. 11beta,17,21-trihydroxypregn-4-ene-3,20-dione 17-benzoate

4. (8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl Benzoate

5. Einecs 249-328-8

6. Unii-bcv386qguz

7. Hydrocortisone 17-benzoate

8. Benzodrocortisone [inn]

9. Gtpl9731

10. Schembl14935737

11. Dtxsid10951574

12. Bdbm323671

13. Zinc31391536

14. Compound 1 [wo2013071010]

15. Us10188667, Example 00012

16. Us10188667, Example 00028

17. [(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] Benzoate

18. 17-(benzoyloxy)-11beta,21-dihydroxypregn-4-ene-3,20-dione

19. Pregn-4-ene-3,20-dione, 17-(benzoyloxy)-11,21-dihydroxy-, (11.beta.)-

20. [(8s,9s,10r,11s,13s,14s,17r)-11-hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-17-yl] Benzoate

21. Cortisol, 17-benzoate(11.beta.)-17-(benzoyloxy)-11,21-dihydroxypregn-4-ene-3,20-dione

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₄O₆
Molecular Weight	466.6 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	466.23553880 g/mol
Monoisotopic Mass	466.23553880 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	903
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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