CAS 425-51-4|(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate|17α-Hydroxy-6-dehydroprogesterone Acetate|...

General Information

Structure

Molecular Formula

C₂₃H₃₀O₄

Molecular Mass

370.4819

Exact Mass

370.21440944

Charge

InChI

InChI=1S/C23H30O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-6,13,18-20H,7-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1

InChIKey

URXWVWVPMJSAJD-KOORYGTMSA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1)C=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C

Isomeric Smiles

[C@]12([C@@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)C=C1)C)CC2)(OC(=O)C)C(=O)C)C

Calculated Properties

JChem

Acid pKa

17.826315

H Acceptors

H Donor

LogD (pH = 5.5)

3.480383

LogD (pH = 7.4)

3.480383

Log P

3.480383

Molar Refractivity

104.3734

Polarizability

40.604465

Polar Surface Area

60.44

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl acetatePregna-4,6-dien-17-ol-3,20-dione Acetate17α-Hydroxy-6-dehydroprogesterone AcetateΔ6-Dehydro-17α-acetoxyprogesterone17α-Acetoxypregna-4,6-diene-3,20-dioneMelengestro Acetate17-Hydroxypregna-4,6-diene-3,20-dione AcetateNSC 778976,7-Dehydro-17α-acetoxy Progesterone17-(Acetyloxy)pregna-4,6-diene-3,20-dione

IUPAC Traditional name

megestat

IUPAC name

(1S,2R,10R,11S,14R,15S)-14-acetyl-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-6,8-dien-14-yl acetate

Names and Identifiers

Registration numbers

PubChem SID

162107481

PubChem CID

200136

CAS Number

425-51-4