CAS 53-03-2|14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione|14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11...

General Information

Structure

Molecular Formula

C₂₁H₂₆O₅

Molecular Mass

358.42814

Exact Mass

358.17802393

Charge

InChI

InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3

InChIKey

XOFYZVNMUHMLCC-UHFFFAOYSA-N

Canonic Smiles

OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)C=CC12C

Isomeric Smiles

C12(C(C(=O)CO)(CCC1C1C(C3(C(=CC(=O)C=C3)CC1)C)C(=O)C2)O)C

Calculated Properties

JChem

Acid pKa

12.576199

H Acceptors

H Donor

LogD (pH = 5.5)

1.6585041

LogD (pH = 7.4)

1.6585013

Log P

1.6585041

Molar Refractivity

97.5681

Polarizability

37.495747

Polar Surface Area

91.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione 14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-diene-5,17-dione

Synonyms

17,21-Dihydroxypregna-1,4-diene-3,11,20-trione14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,17-dione

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

MFCD00003608MFCD00669369

CAS Number

53-03-2

PubChem CID

4900

PubChem SID

162055864

Registration numbers