CAS 640-87-9|2-((8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-2-oxoethyl acetate|2-[(1S,2R,10R,11S,14R...

General Information

Structure

Molecular Formula

C₂₃H₃₂O₅

Molecular Mass

388.49718

Exact Mass

388.22497412

Charge

InChI

InChI=1S/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1

InChIKey

HPAKILCZTKWIFK-JZTHCNPZSA-N

Canonic Smiles

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

Isomeric Smiles

[C@]12([C@@](C(=O)COC(=O)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C

Calculated Properties

JChem

Acid pKa

12.616942

H Acceptors

H Donor

LogD (pH = 5.5)

3.0250566

LogD (pH = 7.4)

3.025054

Log P

3.0250566

Molar Refractivity

104.959

Polarizability

41.483852

Polar Surface Area

80.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-((8R,9S,10R,13S,14S,17R)-17-hydroxy-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)-2-oxoethyl acetate17α-Hydroxy-11-deoxycorticosterone-21-acetate17-Hydroxy-21-acetoxyprogesterone11-Deoxycortisol 21-acetateCortexolone 21-acetate21-(Acetyloxy)-17-hydroxypregn-4-ene-3,20-dione21-Acetoxy-17α-hydroxyprogesteroneReichstein substance S 21-acetate

IUPAC name

2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl acetate

IUPAC Traditional name

2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl acetate

Names and Identifiers

Registration numbers

PubChem SID

162107800

PubChem CID

101816

CAS Number

640-87-9