CAS 72064-79-0 | (11β)-21-(Acetyloxy)-11-hydroxy-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione | CAS Number 72064-79-0

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72064-79-0 | (11β)-21-(Acetyloxy)-11-hydroxy-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione

CAS No: 72064-79-0 Catalog No: AG0036PE MDL No:MFCD00868950

Product Description

Catalog Number:

AG0036PE

Chemical Name:

(11β)-21-(Acetyloxy)-11-hydroxy-17-[(1-oxopentyl)oxy]pregna-1,4-diene-3,20-dione

CAS Number:

72064-79-0

Molecular Formula:

C28H38O7

Molecular Weight:

486.5971

MDL Number:

MFCD00868950

IUPAC Name:

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

InChI:

InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1

InChI Key:

DGYSDXLCLKPUBR-SLPNHVECSA-N

SMILES:

CCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C(=O)COC(=O)C

EC Number:

276-312-8

UNII:

2JB27QJW3D

Properties

Complexity:

980

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

486.262g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

486.605g/mol

Monoisotopic Mass:

486.262g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

107A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.3

Literature

Title	Journal
Multifunctional nanoemulsion platform for imaging guided therapy evaluated in experimental cancer.	ACS nano 20110628
Features and prognoses of infantile patients with atopic dermatitis hospitalized for severe complications.	The Journal of dermatology 20061201