1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3

2.1.3 InChI Key

SEKYBDYVXDAYPY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid20930496

2. Mfcd00872019

3. Schembl13026137

4. N-a-fmoc-l-2,3-diaminopropionicacid

5. Akos015901714

6. Sy057544

7. Ft-0675066

8. Budesonide Impurity A (16-alpha-hydroxy-prednisolone)

9. 11 Beta ,16 Alpha ,17 Alpha ,21-tetrahydroxypregna-1,4-diene-3,20-dione

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₈O₆
Molecular Weight	376.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	376.18858861 g/mol
Monoisotopic Mass	376.18858861 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	756
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

SEKYBDYVXDAYPY-UHFFFAOYSA-N