CAS 10215-74-4|4-{2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxo...

General Information

Structure

Molecular Formula

C₂₅H₃₄O₆

Molecular Mass

430.53386

Exact Mass

430.23553881

Charge

InChI

InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/t17-,18-,19-,20+,24-,25-/m0/s1

InChIKey

CYWICJWKZPXJSA-PQWRYPMOSA-N

Canonic Smiles

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

Isomeric Smiles

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CCC(=O)O)CCC1=CC(=O)CC[C@]31C

Calculated Properties

JChem

LogD (pH = 7.4)

0.31

LogD (pH = 5.5)

1.84

Log P

3.60

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.74

Polar Surface Area

97.74

Polarizability

47.01

Molar Refractivity

114.45

LOG S

-5.37

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-{2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid 4-{2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid

Synonyms

Cortexone 21-hemisuccinate4-Pregnen-21-ol-3,20-dione 21-hemisuccinate21-Hydroxyprogesterone 21-hemisuccinate21-Hydroxy-4-pregnene-3,20-dione 21-hemisuccinateDeoxycorticosterone 21-hemisuccinatesuccinic acid mono-(3,20-dioxo-pregn-4-en-21-yl ester)21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-3,20-dione21-hydroxyprogesterone 21-(hydrogen succinate)deoxycorticosterone-21-hemisuccinate11-Deoxycorticosterone hydrogen succinate4-(progesteron-21-yloxy)-4-oxobutanoic acid21-hydroxyprogesterone 21-hemisuccinate11-deoxycorticosterone-21-hemisuccinate21-hydroxypregn-4-ene-3,20-dione 21-(hydrogen succinate)P4-21-HS

IUPAC Traditional name

4-{2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanoic acid 4-{2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid

Names and Identifiers

Registration numbers

EC Number

233-528-7

MDL Number

MFCD00133246

PubChem SID

24893428162225901123058801

CAS Number

10215-74-4

PubChem CID

112092